methyl 2-(7-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase ID: 124639
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: n1(c2c(c(=O)cc1)ccc(c2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc(=O)c2c1cc(Cl)cc2
• InChI: InChI=1S/C12H10ClNO3/c1-17-12(16)7-14-5-4-11(15)9-3-2-8(13)6-10(9)14/h2-6H,7H2,1H3
• InChIKey: OADWPLHZTVMHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(7-chloro-4-oxoquinolin-1-yl)acetate
• Synonyms: methyl 2-(7-chloro-4-oxoquinolin-1(4H)-yl)acetate

Database IDs

• PubChem SID: 162218992
• PubChem CID: 50877156

CALCULATED PROPERTIES

• Acid pKa: 16.655542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0137844
• LogD (pH = 7.4): 2.0137844
• Log P: 2.0137844
• Molar Refractivity: 64.912 cm^3
• Polarizability: 24.288055 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true