(E)-N-{[5-(4-nitrophenyl)furan-2-yl]methylidene}hydroxylamine

• ChemBase ID: 232714
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: [N+](=O)(c1ccc(c2oc(cc2)/C=N/O)cc1)[O-]
• Canonical SMILES: O/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O4/c14-12-7-10-5-6-11(17-10)8-1-3-9(4-2-8)13(15)16/h1-7,14H/b12-7+
• InChIKey: HPAWHLYTSAIGMS-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[5-(4-nitrophenyl)furan-2-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[5-(4-nitrophenyl)furan-2-yl]methylidene}hydroxylamine
• Synonyms: 5-(4-nitrophenyl)-2-furaldehyde oxime

Database IDs

• MDL Number: MFCD00099007
• PubChem SID: 164288624
• PubChem CID: 5720725

CALCULATED PROPERTIES

• Acid pKa: 7.737441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2601876
• LogD (pH = 7.4): 2.0992332
• Log P: 2.2626853
• Molar Refractivity: 61.193 cm^3
• Polarizability: 23.277102 Å^3
• Polar Surface Area: 91.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%