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

• ChemBase ID: 120973
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c1(c(cc([nH]c1=O)c1ccccc1)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1cc([nH]c(=O)c1C#N)c1ccccc1
• InChI: InChI=1S/C14H10N2O3/c1-19-14(18)10-7-12(9-5-3-2-4-6-9)16-13(17)11(10)8-15/h2-7H,1H3,(H,16,17)
• InChIKey: NQOKQVUCWKSXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215326
• PubChem CID: 341297

CALCULATED PROPERTIES

• Acid pKa: 6.654753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91496706
• LogD (pH = 7.4): 0.33719137
• Log P: 0.94090635
• Molar Refractivity: 69.5503 cm^3
• Polarizability: 25.7538 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true