7-nitro-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 810402
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1(cc2c(cc1)NCC(=O)N2)[N+](=O)[O-]
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3/c12-8-4-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-3,9H,4H2,(H,10,12)
• InChIKey: MLRCQCJQHUFFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-nitro-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-NITRO-3,4-DIHYDRO-1H-QUINOXALIN-2-ONE

Database IDs

• CAS Number: 5310-52-1

CALCULATED PROPERTIES

• Acid pKa: 12.230097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32504743
• LogD (pH = 7.4): 0.3250414
• Log P: 0.32504752
• Molar Refractivity: 50.8762 cm^3
• Polarizability: 17.594376 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%