2-formylpyridine-4-carbonitrile

• ChemBase ID: 287992
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: O=Cc1nccc(c1)C#N
• Canonical SMILES: O=Cc1nccc(c1)C#N
• InChI: InChI=1S/C7H4N2O/c8-4-6-1-2-9-7(3-6)5-10/h1-3,5H
• InChIKey: MKTLVFRYWOEUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylpyridine-4-carbonitrile
• IUPAC Traditional name: 2-formylpyridine-4-carbonitrile
• Synonyms: 2-Formylisonicotinonitrile

Database IDs

• CAS Number: 116308-38-4
• PubChem SID: 180673523
• PubChem CID: 14761468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99871475
• LogD (pH = 7.4): 0.99871504
• Log P: 0.99871504
• Molar Refractivity: 35.8215 cm^3
• Polarizability: 13.172771 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%