8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate

• ChemBase ID: 74237
• Molecular Formular: C14H10N4O2
• Molecular Mass: 266.2548
• Monoisotopic Mass: 266.08037558
• SMILES: n1nc(cc2c1CCc1[n+](onc21)[O-])c1ccccc1
• Canonical SMILES: [O-][n+]1onc2c1CCc1c2cc(nn1)c1ccccc1
• InChI: InChI=1S/C14H10N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: GFEMPVPBJKWUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
• IUPAC Traditional name: 8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
• Synonyms: 8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate; 8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline-3-oxide 97%

Database IDs

• MDL Number: MFCD00299046
• PubChem SID: 162039156
• PubChem CID: 2737129

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0975736
• LogD (pH = 7.4): 1.0975996
• Log P: 1.0976
• Molar Refractivity: 94.6022 cm^3
• Polarizability: 28.852076 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-201°C

Safety Information

• Storage Warning: Irritant