ethyl 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylate

• ChemBase ID: 191056
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(C(=O)OCC)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CCOC(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)10-6-4-5-9-11(15)7-8(2)14-12(9)10/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: DAHKJZNNKRXLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate

Database IDs

• PubChem SID: 164246966
• PubChem CID: 905569

CALCULATED PROPERTIES

• Acid pKa: 10.5563135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.512284
• LogD (pH = 7.4): 2.5119998
• Log P: 2.5122876
• Molar Refractivity: 67.6117 cm^3
• Polarizability: 24.181515 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds