methyl 3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate

• ChemBase ID: 120827
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(c(cc([nH]c1=O)C)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1cc(C)[nH]c(=O)c1C#N
• InChI: InChI=1S/C9H8N2O3/c1-5-3-6(9(13)14-2)7(4-10)8(12)11-5/h3H,1-2H3,(H,11,12)
• InChIKey: MGPAFDWANYPSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-cyano-6-methyl-2-oxo-1H-pyridine-4-carboxylate
• Synonyms: methyl 3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate

Database IDs

• PubChem SID: 162215180
• PubChem CID: 275958

CALCULATED PROPERTIES

• Acid pKa: 7.293405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16106208
• LogD (pH = 7.4): -0.45341992
• Log P: -0.15492551
• Molar Refractivity: 49.6863 cm^3
• Polarizability: 18.001352 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true