(E)-N-[1-(3-methyl-1-benzofuran-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 257491
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(oc2c(c1C)cccc2)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1oc2c(c1C)cccc2)\C
• InChI: InChI=1S/C11H11NO2/c1-7-9-5-3-4-6-10(9)14-11(7)8(2)12-13/h3-6,13H,1-2H3/b12-8+
• InChIKey: LYXPVBXCEATBBO-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(3-methyl-1-benzofuran-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(3-methyl-1-benzofuran-2-yl)ethylidene]hydroxylamine
• Synonyms: (1E)-1-(3-methyl-1-benzofuran-2-yl)ethanone oxime

Database IDs

• MDL Number: MFCD11505456
• PubChem SID: 164313401
• PubChem CID: 13024713

CALCULATED PROPERTIES

• Acid pKa: 8.790124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1326904
• LogD (pH = 7.4): 2.1156557
• Log P: 2.132919
• Molar Refractivity: 54.0423 cm^3
• Polarizability: 21.56985 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%