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

• ChemBase ID: 307831
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: n1c(c(=O)[nH]c2c1cccc2)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C14H11N3O/c15-10-6-2-1-5-9(10)13-14(18)17-12-8-4-3-7-11(12)16-13/h1-8H,15H2,(H,17,18)
• InChIKey: IAPFVKXVLLERHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91658-79-6
• MDL Number: MFCD00023914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.056276
• LogD (pH = 7.4): 2.056756
• Log P: 2.0568094
• Molar Refractivity: 73.921 cm^3
• Polarizability: 25.901794 Å^3
• Polar Surface Area: 67.48 Å^2