N'-[(2-ethoxy-2-oxoacetyl)oxy]-2-(4-nitrophenyl)ethanimidamide

• ChemBase ID: 86445
• Molecular Formular: C12H13N3O6
• Molecular Mass: 295.24812
• Monoisotopic Mass: 295.08043515
• SMILES: [N+](=O)(c1ccc(cc1)C/C(=N/OC(=O)C(=O)OCC)/N)[O-]
• Canonical SMILES: CCOC(=O)C(=O)O/N=C(/Cc1ccc(cc1)[N+](=O)[O-])\N
• InChI: InChI=1S/C12H13N3O6/c1-2-20-11(16)12(17)21-14-10(13)7-8-3-5-9(6-4-8)15(18)19/h3-6H,2,7H2,1H3,(H2,13,14)
• InChIKey: VLNJOMAVXZHXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2-ethoxy-2-oxoacetyl)oxy]-2-(4-nitrophenyl)ethanimidamide
• IUPAC Traditional name: N'-[(2-ethoxy-2-oxoacetyl)oxy]-2-(4-nitrophenyl)ethanimidamide
• Synonyms: ethyl 2-({[1-amino-2-(4-nitrophenyl)ethylidene]amino}oxy)-2-oxoacetate

Database IDs

• MDL Number: MFCD00177306
• PubChem SID: 162073561
• PubChem CID: 9583016

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8710343
• LogD (pH = 7.4): 1.8823912
• Log P: 1.882538
• Molar Refractivity: 70.9204 cm^3
• Polarizability: 26.834057 Å^3
• Polar Surface Area: 136.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true