Cas no 116836-25-0 (1H-Pyrrole,2-methyl-5-(1-methylethyl)-)
116836-25-0 structure
Product Name:1H-Pyrrole,2-methyl-5-(1-methylethyl)-
CAS No:116836-25-0
MF:C8H13N
MW:123.195522069931
CID:131384
PubChem ID:44718276
Update Time:2025-04-19
1H-Pyrrole,2-methyl-5-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole,2-methyl-5-(1-methylethyl)-
- 1H-Pyrrole,2-methyl-5-(1-methylethyl)-(9CI)
- SCHEMBL6920477
- AKOS025120763
- 2-Isopropyl-5-methyl-1H-pyrrole
- 116836-25-0
-
- Inchi： 1S/C8H13N/c1-6(2)8-5-4-7(3)9-8/h4-6,9H,1-3H3
- InChI Key： XFOLOKYPQYBLQY-UHFFFAOYSA-N
- SMILES： N1C(C)=CC=C1C(C)C
Computed Properties
- Exact Mass: 123.10489
- Monoisotopic Mass: 123.105
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 88.6
- 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
- Topological Polar Surface Area: 15.8A^2
- XLogP3: 2.3
Experimental Properties
- PSA: 15.79
1H-Pyrrole,2-methyl-5-(1-methylethyl)- Related Literature
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Somenath Panda,Kaushik Kundu,Anusha Basaiahgari,Sanjib Senapati,Ramesh L. Gardas New J. Chem., 2018,42, 7105-7118
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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