2-oxo-1,2-dihydropyridine-4-carbonitrile

• ChemBase ID: 796550
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: [nH]1c(=O)cc(cc1)C#N
• Canonical SMILES: N#Cc1cc[nH]c(=O)c1
• InChI: InChI=1S/C6H4N2O/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
• InChIKey: QCOIIYBOBZFBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridine-4-carbonitrile
• IUPAC Traditional name: 2-oxo-1H-pyridine-4-carbonitrile
• Synonyms: 2-Oxo-1,2-dihydropyridine-4-carbonitrile

Database IDs

• CAS Number: 94805-51-3

CALCULATED PROPERTIES

• Acid pKa: 7.7829323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3254686
• LogD (pH = 7.4): -0.45390004
• Log P: -0.3234687
• Molar Refractivity: 33.0238 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: 97%