3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 120757
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(c(cc([nH]c1=O)C)C(=O)O)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1C(=O)O)C
• InChI: InChI=1S/C8H6N2O3/c1-4-2-5(8(12)13)6(3-9)7(11)10-4/h2H,1H3,(H,10,11)(H,12,13)
• InChIKey: VFYCCYIDGPBAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215110
• PubChem CID: 277832

CALCULATED PROPERTIES

• Acid pKa: 0.7688239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.039759
• LogD (pH = 7.4): -4.2248263
• Log P: -0.5341529
• Molar Refractivity: 44.9172 cm^3
• Polarizability: 15.947787 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true