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

• ChemBase ID: 74190
• Molecular Formular: C9H6N4O2
• Molecular Mass: 202.16954
• Monoisotopic Mass: 202.04907545
• SMILES: n1c2c([n+](o1)[O-])ccc1c2cc(nn1)C
• Canonical SMILES: Cc1nnc2c(c1)c1no[n+](c1cc2)[O-]
• InChI: InChI=1S/C9H6N4O2/c1-5-4-6-7(11-10-5)2-3-8-9(6)12-15-13(8)14/h2-4H,1H3
• InChIKey: MKUGOLLPGZDMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
• IUPAC Traditional name: 8-methyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
• Synonyms: 8-Methyl-1,2,5-oxadiazolo[4,3-f]cinnolin-3-oxide 95+%

Database IDs

• MDL Number: MFCD00582804
• PubChem SID: 162039109
• PubChem CID: 2736920

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.009940428
• LogD (pH = 7.4): 0.010887907
• Log P: 0.0109
• Molar Refractivity: 73.8113 cm^3
• Polarizability: 20.956789 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181°C

Safety Information

• Storage Warning: Irritant