4-oxo-1,4-dihydropyridine-3-carbonitrile

• ChemBase ID: 288628
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: N#Cc1c[nH]ccc1=O
• Canonical SMILES: O=c1cc[nH]cc1C#N
• InChI: InChI=1S/C6H4N2O/c7-3-5-4-8-2-1-6(5)9/h1-2,4H,(H,8,9)
• InChIKey: ZSGWFOMHWZIAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 4-Oxo-1,4-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 100367-56-4; 89324-16-3
• PubChem SID: 180674159
• PubChem CID: 3676692

CALCULATED PROPERTIES

• Acid pKa: 13.362649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08561026
• LogD (pH = 7.4): 0.08560982
• Log P: 0.08561027
• Molar Refractivity: 32.67 cm^3
• Polarizability: 11.646845 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%