3-(2-oxopropyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 123211
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CC(=O)C
• Canonical SMILES: CC(=O)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C11H10N2O2/c1-7(14)6-10-11(15)13-9-5-3-2-4-8(9)12-10/h2-5H,6H2,1H3,(H,13,15)
• InChIKey: UVTUSDIBTPDTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(2-oxopropyl)-1H-quinoxalin-2-one
• Synonyms: 3-(2-oxopropyl)quinoxalin-2(1H)-one

Database IDs

• PubChem SID: 162217564
• PubChem CID: 264153

CALCULATED PROPERTIES

• Acid pKa: 11.079667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4507893
• LogD (pH = 7.4): 1.45072
• Log P: 1.4508092
• Molar Refractivity: 58.8498 cm^3
• Polarizability: 20.794575 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true