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

• ChemBase ID: 799127
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: N1=CC=CC(C1=O)C#N
• Canonical SMILES: O=C1C(C=CC=N1)C#N
• InChI: InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3,5H
• InChIKey: HELYUXSLDDBUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-3H-pyridine-3-carbonitrile
• Synonyms: 2-oxo-2,3-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 94805-52-4

CALCULATED PROPERTIES

• Acid pKa: 3.7030926
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1151822
• LogD (pH = 7.4): -2.4747784
• Log P: -0.5495671
• Molar Refractivity: 32.3562 cm^3
• Polarizability: 11.487893 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%