7-nitro-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 61591
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [N+](=O)(c1cc2[nH]c(=O)cnc2cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)cn2
• InChI: InChI=1S/C8H5N3O3/c12-8-4-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-4H,(H,10,12)
• InChIKey: CPIFPSDSDMLFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 7-nitro-1H-quinoxalin-2-one
• Synonyms: 7-Nitro-2(1H)-quinoxalinone; 7-Nitro-1,2-dihydroquinoxalin-2-one

Database IDs

• CAS Number: 89898-96-4
• MDL Number: MFCD09999191
• PubChem SID: 162027332
• PubChem CID: 15025857

CALCULATED PROPERTIES

• Acid pKa: 11.266796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2015548
• LogD (pH = 7.4): 1.201501
• Log P: 1.2015572
• Molar Refractivity: 50.7854 cm^3
• Polarizability: 17.165676 Å^3
• Polar Surface Area: 84.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 282 °C; 281-282°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%