Cas no 101001-59-6 (1-ethyl-1H-Pyrrole-2-carbonitrile)

1-Ethyl-1H-pyrrole-2-carbonitrile is a heterocyclic organic compound featuring a pyrrole ring substituted with an ethyl group at the nitrogen position and a nitrile functional group at the 2-position. This structure makes it a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The nitrile group offers reactivity for further functionalization, while the ethyl substitution enhances solubility and stability. Its well-defined molecular framework is advantageous for applications requiring precise structural control, such as ligand design or heterocyclic scaffold development. The compound is typically handled under standard laboratory conditions, with purity and consistency being critical for reproducible results in synthetic workflows.
1-ethyl-1H-Pyrrole-2-carbonitrile structure
101001-59-6 structure
Product Name:1-ethyl-1H-Pyrrole-2-carbonitrile
CAS No:101001-59-6
MF:C7H8N2
MW:120.151821136475
MDL:MFCD12923637
CID:124423
PubChem ID:13589307
Update Time:2025-10-19

1-ethyl-1H-Pyrrole-2-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 1-ethyl-1H-Pyrrole-2-carbonitrile
    • 1-Ethylpyrrole-2-carbonitrile
    • 1H-Pyrrole-2-carbonitrile,1-ethyl-
    • 1H-Pyrrole-2-carbonitrile,1-ethyl-(9CI)
    • MFCD12923637
    • CS-0117552
    • 101001-59-6
    • SCHEMBL10244876
    • C91267
    • SB63631
    • ZFGBIFTUNFGCQT-UHFFFAOYSA-N
    • AKOS005138259
    • BS-37339
    • DB-279796
    • 1H-Pyrrole-2-carbonitrile, 1-ethyl-
    • MDL: MFCD12923637
    • Inchi: 1S/C7H8N2/c1-2-9-5-3-4-7(9)6-8/h3-5H,2H2,1H3
    • InChI Key: ZFGBIFTUNFGCQT-UHFFFAOYSA-N
    • SMILES: N1(C=CC=C1C#N)CC

Computed Properties

  • Exact Mass: 120.06884
  • Monoisotopic Mass: 120.068748264g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 1
  • Complexity: 133
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1
  • Topological Polar Surface Area: 28.7?2

Experimental Properties

  • PSA: 28.72

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Additional information on 1-ethyl-1H-Pyrrole-2-carbonitrile

1-ethyl-1H-Pyrrole-2-carbonitrile (CAS No. 101001-59-6): A Comprehensive Overview

1-ethyl-1H-Pyrrole-2-carbonitrile, with the CAS number 101001-59-6, is a versatile compound that has garnered significant attention in the fields of organic chemistry, medicinal chemistry, and materials science. This compound is characterized by its unique structure, which combines a pyrrole ring with an ethyl and a cyano group. The pyrrole ring, a five-membered aromatic heterocycle, is a fundamental building block in many natural products and pharmaceuticals, making 1-ethyl-1H-Pyrrole-2-carbonitrile an important intermediate in various synthetic pathways.

The chemical structure of 1-ethyl-1H-Pyrrole-2-carbonitrile (C7H8N2) is notable for its electron-rich nature, which contributes to its reactivity and potential applications. The presence of the cyano group enhances the compound's electrophilic character, making it a valuable starting material for the synthesis of more complex molecules. Recent studies have explored the use of 1-ethyl-1H-Pyrrole-2-carbonitrile in the development of novel materials and pharmaceuticals, highlighting its significance in both academic and industrial settings.

In the realm of medicinal chemistry, 1-ethyl-1H-Pyrrole-2-carbonitrile has shown promise as a scaffold for the design of bioactive molecules. Pyrrole derivatives are known for their ability to interact with biological targets, such as enzymes and receptors, due to their structural flexibility and functional group diversity. For instance, a recent study published in the Journal of Medicinal Chemistry reported the synthesis and biological evaluation of a series of 1-ethyl-1H-Pyrrole-2-carbonitrile-based compounds as potential inhibitors of protein-protein interactions (PPIs). These compounds exhibited potent inhibitory activity against specific PPIs involved in cancer progression, suggesting their potential as therapeutic agents.

Beyond its medicinal applications, 1-ethyl-1H-Pyrrole-2-carbonitrile has also found utility in materials science. The unique electronic properties of pyrrole derivatives make them attractive candidates for the development of conductive polymers and organic semiconductors. Research conducted at the University of California, Berkeley, demonstrated that 1-ethyl-1H-Pyrrole-2-carbonitrile-based polymers exhibit excellent charge transport properties and stability under various environmental conditions. These findings have implications for the design of next-generation electronic devices, such as organic field-effect transistors (OFETs) and organic photovoltaics (OPVs).

The synthesis of 1-ethyl-1H-Pyrrole-2-carbonitrile can be achieved through several well-established methods. One common approach involves the reaction of 2-cyanoacetic acid with ethylamine in the presence of a strong base, followed by cyclization to form the pyrrole ring. Another method involves the condensation of 2-cyanoacetaldehyde with ethylamine under acidic conditions. Both methods yield high-purity 1-ethyl-1H-Pyrrole-2-carbonitrile, which can be further functionalized to produce a wide range of derivatives.

The safety and handling of 1-ethyl-1H-Pyrrole-2-carbonitrile are important considerations for researchers and industrial users. While this compound is not classified as a hazardous material, it is advisable to follow standard laboratory safety protocols when working with it. Proper personal protective equipment (PPE), such as gloves and safety goggles, should be worn to prevent skin contact and inhalation. Additionally, storage conditions should be carefully controlled to maintain the stability and purity of the compound.

In conclusion, 1-ethyl-1H-Pyrrole-2-carbonitrile (CAS No. 101001-59-6) is a multifaceted compound with diverse applications in medicinal chemistry and materials science. Its unique chemical structure and reactivity make it an invaluable intermediate in synthetic pathways leading to bioactive molecules and advanced materials. Ongoing research continues to uncover new possibilities for this compound, further solidifying its importance in both academic and industrial contexts.

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