6-[(dimethylhydrazin-1-ylidene)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 84152
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: [n+]1(c2c(no1)ccc(c2)/C=N/N(C)C)[O-]
• Canonical SMILES: CN(/N=C/c1ccc2c(c1)[n+]([O-])on2)C
• InChI: InChI=1S/C9H10N4O2/c1-12(2)10-6-7-3-4-8-9(5-7)13(14)15-11-8/h3-6H,1-2H3
• InChIKey: CLROVNSRBJNFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylhydrazin-1-ylidene)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-[(dimethylhydrazin-1-ylidene)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 6-(2,2-dimethylcarbohydrazonoyl)-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD01935679
• PubChem SID: 162071268
• PubChem CID: 9582332

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.040255
• LogD (pH = 7.4): 1.0425704
• Log P: 1.0426
• Molar Refractivity: 77.1697 cm^3
• Polarizability: 21.13367 Å^3
• Polar Surface Area: 67.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true