(E)-N-(furan-2-ylmethylidene)hydroxylamine

• ChemBase ID: 78397
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: o1c(ccc1)/C=N/O
• Canonical SMILES: O/N=C/c1ccco1
• InChI: InChI=1S/C5H5NO2/c7-6-4-5-2-1-3-8-5/h1-4,7H
• InChIKey: UYTMLDBQFLIQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(furan-2-ylmethylidene)hydroxylamine; N-(furan-2-ylmethylidene)hydroxylamine
• IUPAC Traditional name: 2-furancarboxaldehyde, oxime
• Synonyms: (E)-furan-2-carbaldehyde oxime; 2-Furaldehyde oxime

Database IDs

• MDL Number: MFCD08445568
• PubChem SID: 162043166
• PubChem CID: 6871288

CALCULATED PROPERTIES

• Acid pKa: 7.3677206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.749648
• LogD (pH = 7.4): 0.439966
• Log P: 0.75547457
• Molar Refractivity: 28.8546 cm^3
• Polarizability: 10.492178 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant