6-chloro-4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 124026
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1(c(=O)c2c(n(c1)C(C)C)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(cn2C(C)C)C(=O)O
• InChI: InChI=1S/C13H12ClNO3/c1-7(2)15-6-10(13(17)18)12(16)9-5-8(14)3-4-11(9)15/h3-7H,1-2H3,(H,17,18)
• InChIKey: VPFREBLZTLGIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-1-isopropyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 6-chloro-1-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218379
• PubChem CID: 17609279

CALCULATED PROPERTIES

• Acid pKa: 6.020682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6361172
• LogD (pH = 7.4): 1.3565109
• Log P: 2.750533
• Molar Refractivity: 69.3 cm^3
• Polarizability: 25.866735 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true