6-methyl-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 83763
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: [n+]1(c2c(no1)ccc(c2)C)[O-]
• Canonical SMILES: [O-][n+]1onc2c1cc(C)cc2
• InChI: InChI=1S/C7H6N2O2/c1-5-2-3-6-7(4-5)9(10)11-8-6/h2-4H,1H3
• InChIKey: HHWHSCQAHBHQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-methyl-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 6-methyl-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00179584
• PubChem SID: 162070880
• PubChem CID: 299519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5486
• LogD (pH = 7.4): 1.5486
• Log P: 1.5486
• Molar Refractivity: 60.4764 cm^3
• Polarizability: 15.223281 Å^3
• Polar Surface Area: 51.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true