1-(4-chlorophenyl)-3-hydroxy-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 79567
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: n1(c2ccc(cc2)Cl)c(=O)c(nc2ccccc12)O
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)c(O)nc2c1cccc2
• InChI: InChI=1S/C14H9ClN2O2/c15-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)16-13(18)14(17)19/h1-8H,(H,16,18)
• InChIKey: UKPYVXFBLXMUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-hydroxy-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-hydroxyquinoxalin-2-one
• Synonyms: 1-(4-chlorophenyl)-3-hydroxy-1,2-dihydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD00100500
• PubChem SID: 162044330
• PubChem CID: 2775220

CALCULATED PROPERTIES

• Acid pKa: 3.207044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98688436
• LogD (pH = 7.4): -0.18663146
• Log P: 3.2575655
• Molar Refractivity: 73.3886 cm^3
• Polarizability: 27.085146 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true