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

• ChemBase ID: 74010
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1c2c3cc(nnc3CCc2[n+](o1)[O-])C
• Canonical SMILES: Cc1nnc2c(c1)c1no[n+](c1CC2)[O-]
• InChI: InChI=1S/C9H8N4O2/c1-5-4-6-7(11-10-5)2-3-8-9(6)12-15-13(8)14/h4H,2-3H2,1H3
• InChIKey: KKRFMRZKDXIDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00474163
• PubChem SID: 162038929
• PubChem CID: 382421

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8154196
• LogD (pH = 7.4): -0.8153015
• Log P: -0.8153
• Molar Refractivity: 74.4295 cm^3
• Polarizability: 19.721914 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant