6-formylpyridine-3-carbonitrile

• ChemBase ID: 287993
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: O=Cc1ccc(cn1)C#N
• Canonical SMILES: O=Cc1ccc(cn1)C#N
• InChI: InChI=1S/C7H4N2O/c8-3-6-1-2-7(5-10)9-4-6/h1-2,4-5H
• InChIKey: DMDMMMFMXWZSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-formylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-formylpyridine-3-carbonitrile
• Synonyms: 6-Formylnicotinonitrile

Database IDs

• CAS Number: 206201-64-1
• PubChem SID: 180673524
• PubChem CID: 21364144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9987143
• LogD (pH = 7.4): 0.99871504
• Log P: 0.99871504
• Molar Refractivity: 35.8215 cm^3
• Polarizability: 13.1739645 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%