2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 78982
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: N#Cc1ccc[nH]c1=O
• Canonical SMILES: O=c1c(ccc[nH]1)C#N
• InChI: InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
• InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 3-Cyanopyridin-2(1H)-one; 1,2-Dihydro-2-oxopyridine-3-carbonitrile 98%; 3-Cyano-2-hydroxypyridine; 2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 20577-27-9
• MDL Number: MFCD00661865
• PubChem SID: 162043745
• PubChem CID: 577543

CALCULATED PROPERTIES

• Acid pKa: 7.534884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17481205
• LogD (pH = 7.4): -0.37521678
• Log P: -0.17127948
• Molar Refractivity: 33.0989 cm^3
• Polarizability: 11.646845 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.684

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%