(E)-N-({5-[(1E)-(hydroxyimino)methyl]furan-2-yl}methylidene)hydroxylamine

• ChemBase ID: 122876
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: o1c(ccc1/C=N/O)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(o1)/C=N/O
• InChI: InChI=1S/C6H6N2O3/c9-7-3-5-1-2-6(11-5)4-8-10/h1-4,9-10H/b7-3+,8-4+
• InChIKey: AAAGIOMGFBVBMR-FCXRPNKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-({5-[(1E)-(hydroxyimino)methyl]furan-2-yl}methylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-({5-[(1E)-(hydroxyimino)methyl]furan-2-yl}methylidene)hydroxylamine
• Synonyms: (1E,1'E)-5-((E)-(hydroxyimino)methyl)furan-2-carbaldehyde oxime

Database IDs

• PubChem SID: 162217229
• PubChem CID: 5417591

CALCULATED PROPERTIES

• Acid pKa: 6.875941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37961492
• LogD (pH = 7.4): -0.2569905
• Log P: 0.39745784
• Molar Refractivity: 39.1378 cm^3
• Polarizability: 13.81816 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true