Cas no 1190321-76-6 (2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile)

2-Oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile is a heterocyclic compound featuring a fused pyrrolopyridine core with a nitrile functional group at the 5-position and a lactam moiety at the 2-position. This structure imparts versatility in synthetic applications, particularly in pharmaceutical and agrochemical research, where it serves as a key intermediate for the development of biologically active molecules. The nitrile group enhances reactivity, enabling further derivatization, while the lactam contributes to hydrogen-bonding interactions, improving binding affinity in target systems. Its rigid bicyclic framework offers stability, making it suitable for modular synthesis. The compound is valuable in medicinal chemistry for constructing novel scaffolds with potential therapeutic relevance.
2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure
1190321-76-6 structure
Product Name:2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CAS No:1190321-76-6
MF:C8H5N3O
MW:159.144800901413
MDL:MFCD12963486
CID:838928
PubChem ID:66570659
Update Time:2025-08-04

2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 5-Cyano-7-aza-2-oxindole
    • 1H-Pyrrolo[2,3-b]pyridine-5-carbonitrile, 2,3-dihydro-2-oxo-
    • 2-Oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
    • 2-oxo-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonitrile
    • 2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
    • AS-55124
    • DB-293303
    • 2-OXO-1H,3H-PYRROLO[2,3-B]PYRIDINE-5-CARBONITRILE
    • SB14244
    • MFCD12963486
    • CS-0051811
    • SCHEMBL22605864
    • DTXSID80735267
    • AKOS015999083
    • 1190321-76-6
    • Y10071
    • MDL: MFCD12963486
    • Inchi: 1S/C8H5N3O/c9-3-5-1-6-2-7(12)11-8(6)10-4-5/h1,4H,2H2,(H,10,11,12)
    • InChI Key: JYTNXNRPQFUGOF-UHFFFAOYSA-N
    • SMILES: O=C1CC2=CC(C#N)=CN=C2N1

Computed Properties

  • Exact Mass: 159.04300
  • Monoisotopic Mass: 159.043261791g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 254
  • 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: -0.2
  • Topological Polar Surface Area: 65.8?2

Experimental Properties

  • Density: 1.42±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Slightly soluble (22 g/l) (25 o C),
  • PSA: 69.27000
  • LogP: 0.53298

2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Chemical Compound: CAS No. 1190321-76-6 - 2-Oxo-1H,2H,3H-Pyrrolo[2,3-b]pyridine-5-carbonitrile

The compound with CAS No. 1190321-76-6, also known as 2-Oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile, is a fascinating organic molecule that has garnered significant attention in the fields of organic chemistry and materials science. This compound belongs to the class of heterocyclic compounds, specifically pyrrolopyridines, which are known for their unique electronic properties and potential applications in various industries.

Recent studies have highlighted the importance of pyrrolopyridines in the development of advanced materials. For instance, researchers have explored the use of 2-Oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile as a building block for constructing two-dimensional (2D) materials. These materials exhibit exceptional stability and electronic conductivity, making them ideal candidates for applications in flexible electronics and energy storage devices.

The synthesis of this compound involves a multi-step process that typically includes cyclization reactions and functional group transformations. One notable approach reported in the literature involves the reaction of a suitable precursor with a nitrile group under specific conditions to form the pyrrolopyridine skeleton. The presence of the oxo group at position 2 and the cyano group at position 5 plays a crucial role in determining the compound's reactivity and stability.

In terms of physical properties, CAS No. 1190321-76-6 exhibits a high melting point and low solubility in common organic solvents. These characteristics make it suitable for use in high-performance materials that require thermal stability and resistance to environmental factors. Additionally, its electronic properties have been studied extensively using computational methods such as density functional theory (DFT), which have provided insights into its potential for use in optoelectronic devices.

The application of this compound extends beyond material science into pharmaceutical research. Due to its unique structure and electronic properties, it has been considered as a potential candidate for drug delivery systems. Researchers have explored its ability to act as a carrier for hydrophobic drugs, leveraging its amphiphilic nature to enhance drug solubility and bioavailability.

In conclusion, CAS No. 1190321-76-6, or 2-Oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile, represents a promising compound with diverse applications across multiple scientific domains. Its synthesis methods continue to evolve with advancements in organic chemistry techniques, while its physical and electronic properties make it an attractive candidate for cutting-edge technologies in materials science and pharmaceuticals.

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