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

• ChemBase ID: 124729
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C7H7NO3/c1-4-2-5(7(10)11)3-6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: NQXYVTIQDNOHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219082
• PubChem CID: 276660

CALCULATED PROPERTIES

• Acid pKa: 3.5658298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2743165
• LogD (pH = 7.4): -3.7007005
• Log P: -0.34601152
• Molar Refractivity: 39.8636 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds