[1-amino-2-(4-nitrophenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 86855
• Molecular Formular: C14H10Cl2N4O5
• Molecular Mass: 385.159
• Monoisotopic Mass: 384.0028248
• SMILES: [N+](=O)(c1ccc(cc1)OC/C(=N/OC(=O)c1cc(cnc1Cl)Cl)/N)[O-]
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O/N=C(/COc1ccc(cc1)[N+](=O)[O-])\N)Cl
• InChI: InChI=1S/C14H10Cl2N4O5/c15-8-5-11(13(16)18-6-8)14(21)25-19-12(17)7-24-10-3-1-9(2-4-10)20(22)23/h1-6H,7H2,(H2,17,19)
• InChIKey: REFJIAZCDAFMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-nitrophenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: [1-amino-2-(4-nitrophenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate
• Synonyms: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-2-(4-nitrophenoxy)ethanehydroximamide

Database IDs

• MDL Number: MFCD00833292
• PubChem SID: 162073971
• PubChem CID: 9583187

CALCULATED PROPERTIES

• Acid pKa: 18.600807
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9008496
• LogD (pH = 7.4): 2.9009066
• Log P: 2.9009073
• Molar Refractivity: 90.0325 cm^3
• Polarizability: 33.81051 Å^3
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true