2-formylpyridine-3-carbonitrile

• ChemBase ID: 288154
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: N#Cc1c(C=O)nccc1
• Canonical SMILES: O=Cc1ncccc1C#N
• InChI: InChI=1S/C7H4N2O/c8-4-6-2-1-3-9-7(6)5-10/h1-3,5H
• InChIKey: HEGFDRXMXUROBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-formylpyridine-3-carbonitrile
• Synonyms: 2-Formylnicotinonitrile; 2-FORMYLPYRIDINE-3-CARBONITRILE

Database IDs

• CAS Number: 405174-98-3
• PubChem SID: 180673685
• PubChem CID: 19029475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9987131
• LogD (pH = 7.4): 0.998715
• Log P: 0.99871504
• Molar Refractivity: 35.8215 cm^3
• Polarizability: 13.175802 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%