4-nitro-6-(trifluoromethyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 95568
• Molecular Formular: C7H2F3N3O4
• Molecular Mass: 249.1036896
• Monoisotopic Mass: 248.99974022
• SMILES: [n+]1(c2c(no1)c(cc(c2)C(F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1no[n+]2[O-])C(F)(F)F
• InChI: InChI=1S/C7H2F3N3O4/c8-7(9,10)3-1-4(12(14)15)6-5(2-3)13(16)17-11-6/h1-2H
• InChIKey: CBQZOCSJIRIOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-6-(trifluoromethyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 4-nitro-6-(trifluoromethyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 4-nitro-6-(trifluoromethyl)-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00119615
• PubChem SID: 162082217
• PubChem CID: 2063960

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9178
• LogD (pH = 7.4): 1.9178
• Log P: 1.9178
• Molar Refractivity: 68.7336 cm^3
• Polarizability: 17.071714 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true