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

• ChemBase ID: 292496
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: Cc1c[nH]c(=O)c(c1)C#N
• Canonical SMILES: Cc1cc(C#N)c(=O)[nH]c1
• InChI: InChI=1S/C7H6N2O/c1-5-2-6(3-8)7(10)9-4-5/h2,4H,1H3,(H,9,10)
• InChIKey: GKYJTSJLGDBJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 38076-79-8
• PubChem SID: 180678027
• PubChem CID: 56972670

CALCULATED PROPERTIES

• Acid pKa: 7.786116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07009646
• LogD (pH = 7.4): -0.057562687
• Log P: 0.0720818
• Molar Refractivity: 37.3809 cm^3
• Polarizability: 13.478181 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%