ethyl 4-chloro-2-oxo-1,2-dihydroquinoline-3-carboxylate

• ChemBase ID: 121814
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(c2c([nH]c1=O)cccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C12H10ClNO3/c1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: KTFCVAZGXKEUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-2-oxo-1,2-dihydroquinoline-3-carboxylate

Database IDs

• PubChem SID: 162216167
• PubChem CID: 677051

CALCULATED PROPERTIES

• Acid pKa: 12.138741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0744839
• LogD (pH = 7.4): 2.0744762
• Log P: 2.0744839
• Molar Refractivity: 65.5874 cm^3
• Polarizability: 24.325542 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true