3-methylpyridine-4-carbonitrile

• ChemBase ID: 180167
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: N#Cc1c(cncc1)C
• Canonical SMILES: N#Cc1ccncc1C
• InChI: InChI=1S/C7H6N2/c1-6-5-9-3-2-7(6)4-8/h2-3,5H,1H3
• InChIKey: SFNWPKSTEHBXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-4-carbonitrile
• IUPAC Traditional name: 3-methylpyridine-4-carbonitrile
• Synonyms: 3-Methyl-4-pyridinecarbonitrile

Database IDs

• CAS Number: 7584-05-6
• PubChem SID: 164236077
• PubChem CID: 82063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1250612
• LogD (pH = 7.4): 1.1250906
• Log P: 1.125091
• Molar Refractivity: 34.6639 cm^3
• Polarizability: 13.024426 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true