(Z)-N-[2-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 252899
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1(nc2c([nH]1)cccc2)C/C(=N/O)/c1occc1
• Canonical SMILES: O/N=C(\c1ccco1)/Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3O2/c17-16-11(12-6-3-7-18-12)8-13-14-9-4-1-2-5-10(9)15-13/h1-7,17H,8H2,(H,14,15)/b16-11-
• InChIKey: FHEQCGZTZCRMLB-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[2-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[2-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-yl)ethylidene]hydroxylamine
• Synonyms: (1Z)-2-(1H-benzimidazol-2-yl)-1-(2-furyl)ethanone oxime

Database IDs

• MDL Number: MFCD08691220
• PubChem SID: 164308809
• PubChem CID: 16227496

CALCULATED PROPERTIES

• Acid pKa: 6.875798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8481846
• LogD (pH = 7.4): 1.3869933
• Log P: 1.9136806
• Molar Refractivity: 65.783 cm^3
• Polarizability: 26.192322 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%