6-nitro-2,3-dihydroquinoxalin-2-one

• ChemBase ID: 292263
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [O-][N+](=O)c1cc2=NCC(=O)N=c2cc1
• Canonical SMILES: O=C1CN=c2c(=N1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O3/c12-8-4-9-7-3-5(11(13)14)1-2-6(7)10-8/h1-3H,4H2
• InChIKey: FJIZTXWVMLLGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6-nitro-3H-quinoxalin-2-one
• Synonyms: 6-Nitroquinoxalin-2-one

Database IDs

• CAS Number: 25652-34-0
• MDL Number: MFCD00837758
• PubChem SID: 180677794
• PubChem CID: 73994931

CALCULATED PROPERTIES

• Acid pKa: 11.1105385
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16156347
• LogD (pH = 7.4): 0.16150625
• Log P: 0.16159104
• Molar Refractivity: 48.2111 cm^3
• Polarizability: 17.086187 Å^3
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%