methyl 2,3-dimethyl-4-oxo-1,4-dihydroquinoline-6-carboxylate

• ChemBase ID: 119980
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C13H13NO3/c1-7-8(2)14-11-5-4-9(13(16)17-3)6-10(11)12(7)15/h4-6H,1-3H3,(H,14,15)
• InChIKey: PTNNCHJNEFYZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethyl-4-oxo-1,4-dihydroquinoline-6-carboxylate
• IUPAC Traditional name: methyl 2,3-dimethyl-4-oxo-1H-quinoline-6-carboxylate
• Synonyms: methyl 2,3-dimethyl-4-oxo-1,4-dihydroquinoline-6-carboxylate

Database IDs

• PubChem SID: 162108246
• PubChem CID: 45494215

CALCULATED PROPERTIES

• Acid pKa: 11.723422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.55103
• LogD (pH = 7.4): 2.5510106
• Log P: 2.5510302
• Molar Refractivity: 67.2202 cm^3
• Polarizability: 24.179941 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true