4-(hydroxyimino)-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate

• ChemBase ID: 80006
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: [n+]1(c2c(nn1c1ccccc1)/C(=N\O)/CCC2)[O-]
• Canonical SMILES: O/N=C\1/CCCc2c1nn([n+]2[O-])c1ccccc1
• InChI: InChI=1S/C12H12N4O2/c17-14-10-7-4-8-11-12(10)13-15(16(11)18)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
• InChIKey: ZYNLIBFRCCLRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxyimino)-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate
• IUPAC Traditional name: 4-(hydroxyimino)-2-phenyl-6,7-dihydro-5H-1,2,3-benzotriazol-1-ium-1-olate
• Synonyms: 4-hydroxyimino-2-phenyl-4,5,6,7-tetrahydro-2H-1,2,3-benzotriazol-1-ium-1-olate

Database IDs

• CAS Number: 175136-50-2
• MDL Number: MFCD00168387
• PubChem SID: 162067126
• PubChem CID: 5407054

CALCULATED PROPERTIES

• Acid pKa: 6.4595027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9044254
• LogD (pH = 7.4): 1.9819053
• Log P: 2.9494
• Molar Refractivity: 87.2058 cm^3
• Polarizability: 24.964695 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true