5-formylpyridine-3-carbonitrile

• ChemBase ID: 286875
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: O=Cc1cncc(c1)C#N
• Canonical SMILES: O=Cc1cncc(c1)C#N
• InChI: InChI=1S/C7H4N2O/c8-2-6-1-7(5-10)4-9-3-6/h1,3-5H
• InChIKey: RWPAJIVRGSWZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-formylpyridine-3-carbonitrile
• Synonyms: 5-Formylnicotinonitrile

Database IDs

• CAS Number: 70416-53-4
• PubChem SID: 180672406
• PubChem CID: 12919806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32417008
• LogD (pH = 7.4): 0.3241719
• Log P: 0.32417193
• Molar Refractivity: 36.2067 cm^3
• Polarizability: 13.169353 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%