3-acetyl-6-chloro-1-hydroxy-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 181752
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(n(c2c(c1=O)cc(cc2)Cl)O)C)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(c(n2O)C)C(=O)C
• InChI: InChI=1S/C12H10ClNO3/c1-6-11(7(2)15)12(16)9-5-8(13)3-4-10(9)14(6)17/h3-5,17H,1-2H3
• InChIKey: RTAWRDPTHHQBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-chloro-1-hydroxy-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-acetyl-6-chloro-1-hydroxy-2-methylquinolin-4-one

Database IDs

• PubChem SID: 164237662
• PubChem CID: 698605

CALCULATED PROPERTIES

• Acid pKa: 13.873563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2819905
• LogD (pH = 7.4): 2.2819905
• Log P: 2.2819905
• Molar Refractivity: 75.8667 cm^3
• Polarizability: 24.207369 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds