(E)-N-[1-(furan-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 102002
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(/C(=N/O)/C)occc1
• Canonical SMILES: O/N=C(/c1ccco1)\C
• InChI: InChI=1S/C6H7NO2/c1-5(7-8)6-3-2-4-9-6/h2-4,8H,1H3/b7-5+
• InChIKey: RCUXWEHXMOUJCX-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5007-50-1
• MDL Number: MFCD00127755
• PubChem SID: 162088099
• PubChem CID: 5399109

CALCULATED PROPERTIES

• Acid pKa: 7.8022356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5984668
• LogD (pH = 7.4): 0.45643577
• Log P: 0.6006198
• Molar Refractivity: 32.6734 cm^3
• Polarizability: 12.317206 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%