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

• ChemBase ID: 80013
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: [N+]1(=C2C(=NC1(C)C)/C(=N\O)/CCC2)[O-]
• Canonical SMILES: O/N=C\1/CCCC2=[N+](C(N=C12)(C)C)[O-]
• InChI: InChI=1S/C9H13N3O2/c1-9(2)10-8-6(11-13)4-3-5-7(8)12(9)14/h13H,3-5H2,1-2H3
• InChIKey: MUVFRCUPJBUCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxyimino)-2,2-dimethyl-4,5,6,7-tetrahydro-2H-1,3-benzodiazol-1-ium-1-olate
• IUPAC Traditional name: 4-(hydroxyimino)-2,2-dimethyl-6,7-dihydro-5H-1,3-benzodiazol-1-ium-1-olate
• Synonyms: 4-hydroxyimino-2,2-dimethyl-4,5,6,7-tetrahydro-2H-benzo[d]imidazol-1-ium-1-olate

Database IDs

• CAS Number: 175136-51-3
• MDL Number: MFCD00168416
• PubChem SID: 162067133
• PubChem CID: 736422

CALCULATED PROPERTIES

• Acid pKa: 10.318285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7590535
• LogD (pH = 7.4): 1.7585415
• Log P: 1.7590632
• Molar Refractivity: 53.6284 cm^3
• Polarizability: 19.264015 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true