4-formylpyridine-3-carbonitrile

• ChemBase ID: 292424
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: N#Cc1cnccc1C=O
• Canonical SMILES: O=Cc1ccncc1C#N
• InChI: InChI=1S/C7H4N2O/c8-3-7-4-9-2-1-6(7)5-10/h1-2,4-5H
• InChIKey: PPDCVCUPLHQBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-formylpyridine-3-carbonitrile
• Synonyms: 4-Formylnicotinonitrile

Database IDs

• CAS Number: 1060802-57-4
• PubChem SID: 180677955
• PubChem CID: 53486449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32417116
• LogD (pH = 7.4): 0.3241719
• Log P: 0.32417193
• Molar Refractivity: 36.2067 cm^3
• Polarizability: 13.171271 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%