2,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 309580
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: c1(c([nH]c(c1)C)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)C
• InChI: InChI=1S/C7H8N2/c1-5-3-7(4-8)6(2)9-5/h3,9H,1-2H3
• InChIKey: BZSMKTGDBPDVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2,5-dimethyl-1H-pyrrole-3-carbonitrile
• Synonyms: 2,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 26187-29-1
• MDL Number: MFCD12923809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3083488
• LogD (pH = 7.4): 1.3083488
• Log P: 1.3083488
• Molar Refractivity: 36.8378 cm^3
• Polarizability: 13.394354 Å^3
• Polar Surface Area: 39.58 Å^2