(Z)-N'-hydroxy-2-(4-nitrophenoxy)ethenimidamide

• ChemBase ID: 37025
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: c1c(ccc(c1)OC/C(=N/O)/N)[N+](=O)[O-]
• Canonical SMILES: O/N=C(/COc1ccc(cc1)[N+](=O)[O-])\N
• InChI: InChI=1S/C8H9N3O4/c9-8(10-12)5-15-7-3-1-6(2-4-7)11(13)14/h1-4,12H,5H2,(H2,9,10)
• InChIKey: ABSHCTYQDZZGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(4-nitrophenoxy)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(4-nitrophenoxy)ethenimidamide
• Synonyms: (1Z)-N'-Hydroxy-2-(4-nitrophenoxy)ethanimidamide

Database IDs

• MDL Number: MFCD03618416
• PubChem SID: 161000332
• PubChem CID: 17052821

CALCULATED PROPERTIES

• Acid pKa: 8.490941
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49176446
• LogD (pH = 7.4): 0.45935538
• Log P: 0.4932459
• Molar Refractivity: 51.6965 cm^3
• Polarizability: 19.240438 Å^3
• Polar Surface Area: 113.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false