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

• ChemBase ID: 74013
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1c2c3ccnnc3CCc2[n+](o1)[O-]
• Canonical SMILES: [O-][n+]1onc2c1CCc1c2ccnn1
• InChI: InChI=1S/C8H6N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h3-4H,1-2H2
• InChIKey: XWPXFMYATLQBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
• IUPAC Traditional name: 4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
• Synonyms: 8,9-Dihydro-1,2,5-oxadiazol[3,4-f]cinnoline-7-oxide

Database IDs

• MDL Number: MFCD00466523
• PubChem SID: 162038932
• PubChem CID: 548516

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9859453
• LogD (pH = 7.4): -0.9859006
• Log P: -0.9859
• Molar Refractivity: 69.838 cm^3
• Polarizability: 17.968285 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• Storage Warning: Irritant