3-(2,2-dichloroacetyl)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 83875
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: n1(c(=O)c(c(c2ccccc12)O)C(=O)C(Cl)Cl)C
• Canonical SMILES: ClC(C(=O)c1c(O)c2ccccc2n(c1=O)C)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-15-7-5-3-2-4-6(7)9(16)8(12(15)18)10(17)11(13)14/h2-5,11,16H,1H3
• InChIKey: HUCBJFXGPSSFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichloroacetyl)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(2,2-dichloroacetyl)-4-hydroxy-1-methylquinolin-2-one
• Synonyms: 3-(2,2-dichloroacetyl)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD00203664
• PubChem SID: 162070992
• PubChem CID: 54695834

CALCULATED PROPERTIES

• Acid pKa: 5.35252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5259591
• LogD (pH = 7.4): -0.07889777
• Log P: 1.9060584
• Molar Refractivity: 69.8886 cm^3
• Polarizability: 26.146746 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true