(E)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-phenylethylidene]hydroxylamine

• ChemBase ID: 253031
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(nc2c(n1C)cccc2)C/C(=N\O)/c1ccccc1
• Canonical SMILES: O/N=C(/c1ccccc1)\Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H15N3O/c1-19-15-10-6-5-9-13(15)17-16(19)11-14(18-20)12-7-3-2-4-8-12/h2-10,20H,11H2,1H3/b18-14+
• InChIKey: VCGVKTADLHNERP-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-phenylethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)-1-phenylethylidene]hydroxylamine
• Synonyms: (1E)-2-(1-methyl-1H-benzimidazol-2-yl)-1-phenylethanone oxime

Database IDs

• MDL Number: MFCD08691305
• PubChem SID: 164308941
• PubChem CID: 16227577

CALCULATED PROPERTIES

• Acid pKa: 7.5804143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1098542
• LogD (pH = 7.4): 3.031511
• Log P: 3.262192
• Molar Refractivity: 78.2888 cm^3
• Polarizability: 31.123217 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%