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

• ChemBase ID: 252962
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(nc2c([nH]1)cccc2)C/C(=N\O)/c1ccccc1
• Canonical SMILES: O/N=C(/c1ccccc1)\Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H13N3O/c19-18-14(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-13(12)17-15/h1-9,19H,10H2,(H,16,17)/b18-14+
• InChIKey: YMHSLWUPHSLIJT-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01878769
• PubChem SID: 164308872
• PubChem CID: 5980670

CALCULATED PROPERTIES

• Acid pKa: 7.5468435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.839451
• LogD (pH = 7.4): 2.7880762
• Log P: 3.038516
• Molar Refractivity: 73.3921 cm^3
• Polarizability: 29.360497 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%