1H,2H,2aH,3H,4H-azeto[1,2-a]quinoxalin-3-one

• ChemBase ID: 247005
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: N12C(C(=O)Nc3c1cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2N2C1CC2
• InChI: InChI=1S/C10H10N2O/c13-10-9-5-6-12(9)8-4-2-1-3-7(8)11-10/h1-4,9H,5-6H2,(H,11,13)
• InChIKey: NPCUJEZPFNNWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,2aH,3H,4H-azeto[1,2-a]quinoxalin-3-one
• IUPAC Traditional name: 1H,2H,2aH,4H-azeto[1,2-a]quinoxalin-3-one
• Synonyms: 1H,2H,2aH,3H,4H-azeto[1,2-a]quinoxalin-3-one

Database IDs

• MDL Number: MFCD13816149
• PubChem SID: 164302915
• PubChem CID: 43839726

CALCULATED PROPERTIES

• Acid pKa: 13.045155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1207201
• LogD (pH = 7.4): 1.1207192
• Log P: 1.1207201
• Molar Refractivity: 51.4322 cm^3
• Polarizability: 18.572432 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%