(E)-N-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydroxylamine

• ChemBase ID: 233568
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: [N+](=O)(c1cc2c(cc1/C=N/O)OCO2)[O-]
• Canonical SMILES: O/N=C/c1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O5/c11-9-3-5-1-7-8(15-4-14-7)2-6(5)10(12)13/h1-3,11H,4H2/b9-3+
• InChIKey: QSUKJRNTONMMNX-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
• Synonyms: 6-nitro-1,3-benzodioxole-5-carbaldehyde oxime

Database IDs

• MDL Number: MFCD00160770
• PubChem SID: 164289478
• PubChem CID: 6898725

CALCULATED PROPERTIES

• Acid pKa: 5.091151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.71120965
• LogD (pH = 7.4): -0.7839648
• Log P: 1.2584456
• Molar Refractivity: 49.5553 cm^3
• Polarizability: 18.114233 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%