1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 309789
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: c1(cn(cc1)C)C#N
• Canonical SMILES: N#Cc1ccn(c1)C
• InChI: InChI=1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3
• InChIKey: VZSLEHOZJCZYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-methylpyrrole-3-carbonitrile
• Synonyms: 1-methyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 7126-46-7
• MDL Number: MFCD11111734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1329021
• LogD (pH = 7.4): 1.1329021
• Log P: 1.1329021
• Molar Refractivity: 31.4351 cm^3
• Polarizability: 11.626706 Å^3
• Polar Surface Area: 28.72 Å^2