6-nitro-4-oxo-3,4-dihydro-1,2,3-benzotriazin-2-ium-2-olate

• ChemBase ID: 84185
• Molecular Formular: C7H4N4O4
• Molecular Mass: 208.13106
• Monoisotopic Mass: 208.02325463
• SMILES: [n+]1(nc2ccc(cc2c(=O)[nH]1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)[nH][n+](n2)[O-]
• InChI: InChI=1S/C7H4N4O4/c12-7-5-3-4(10(13)14)1-2-6(5)8-11(15)9-7/h1-3H,(H,8,9,12)
• InChIKey: BKYFXFGONFMJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-4-oxo-3,4-dihydro-1,2,3-benzotriazin-2-ium-2-olate
• IUPAC Traditional name: 6-nitro-4-oxo-3H-1,2,3-benzotriazin-2-ium-2-olate
• Synonyms: 6-nitro-4-oxo-3,4-dihydro-1,2,3-benzotriazin-2-ium-2-olate

Database IDs

• MDL Number: MFCD00114384
• PubChem SID: 162071301
• PubChem CID: 2781605

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.167375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71144575
• LogD (pH = 7.4): -0.71787393
• Log P: -0.71136177
• Molar Refractivity: 51.2529 cm^3
• Polarizability: 17.028097 Å^3
• Polar Surface Area: 116.03 Å^2