5-nitro-2,3-dihydroquinoxalin-2-one

• ChemBase ID: 292650
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [O-][N+](=O)c1cccc2=NC(=O)CN=c12
• Canonical SMILES: O=C1CN=c2c(=N1)cccc2[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O3/c12-7-4-9-8-5(10-7)2-1-3-6(8)11(13)14/h1-3H,4H2
• InChIKey: RARATSJYDUIPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydroquinoxalin-2-one
• IUPAC Traditional name: 5-nitro-3H-quinoxalin-2-one
• Synonyms: 5-Nitroquinoxalin-2(1H)-one

Database IDs

• CAS Number: 55687-20-2
• PubChem SID: 180678181
• PubChem CID: 73994934

CALCULATED PROPERTIES

• Acid pKa: 11.220001
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31377918
• LogD (pH = 7.4): 0.31371462
• Log P: 0.31378025
• Molar Refractivity: 48.2862 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+%