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

• ChemBase ID: 309263
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c([nH]c1=O)C
• InChI: InChI=1S/C8H6N2O3/c1-4-6(8(12)13)2-5(3-9)7(11)10-4/h2H,1H3,(H,10,11)(H,12,13)
• InChIKey: MNXXXEZREMODQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-cyano-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 101184-51-4
• MDL Number: MFCD16556120

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9027297
• LogD (pH = 7.4): -4.243607
• Log P: -0.5341529
• Molar Refractivity: 44.9172 cm^3
• Polarizability: 15.947787 Å^3
• Polar Surface Area: 90.19 Å^2