2-({[(2,4-dichlorophenyl)methylidene]amino}oxy)-N-{[(trichloroethenyl)carbamoyl]amino}acetamide

• ChemBase ID: 81037
• Molecular Formular: C12H9Cl5N4O3
• Molecular Mass: 434.48986
• Monoisotopic Mass: 431.91172857
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)NNC(=O)CO/N=C/c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NNC(=O)NC(=C(Cl)Cl)Cl)CO/N=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl5N4O3/c13-7-2-1-6(8(14)3-7)4-18-24-5-9(22)20-21-12(23)19-11(17)10(15)16/h1-4H,5H2,(H,20,22)(H2,19,21,23)
• InChIKey: ISIBLGLURKRRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2,4-dichlorophenyl)methylidene]amino}oxy)-N-{[(trichloroethenyl)carbamoyl]amino}acetamide
• IUPAC Traditional name: 2-({[(2,4-dichlorophenyl)methylidene]amino}oxy)-N-[(trichloroethenylcarbamoyl)amino]acetamide
• Synonyms: N1-(1,2,2-trichlorovinyl)-2-(2-{[(2,4-dichlorobenzylidene)amino]oxy}acetyl)hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00829887
• PubChem SID: 162068156
• PubChem CID: 9582133

CALCULATED PROPERTIES

• Acid pKa: 5.5380116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0789058
• LogD (pH = 7.4): 2.0267406
• Log P: 3.3234138
• Molar Refractivity: 113.8437 cm^3
• Polarizability: 35.872597 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true