[6-({[(trichloroethenyl)carbamoyl]oxy}methyl)pyridin-2-yl]methyl N-(trichloroethenyl)carbamate

• ChemBase ID: 81353
• Molecular Formular: C13H9Cl6N3O4
• Molecular Mass: 483.94626
• Monoisotopic Mass: 480.87242186
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCc1cccc(n1)COC(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OCc1cccc(n1)COC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H9Cl6N3O4/c14-8(15)10(18)21-12(23)25-4-6-2-1-3-7(20-6)5-26-13(24)22-11(19)9(16)17/h1-3H,4-5H2,(H,21,23)(H,22,24)
• InChIKey: VAOHTABHFBTHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-({[(trichloroethenyl)carbamoyl]oxy}methyl)pyridin-2-yl]methyl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: (6-{[(trichloroethenylcarbamoyl)oxy]methyl}pyridin-2-yl)methyl N-(trichloroethenyl)carbamate
• Synonyms: {6-[({[(1,2,2-trichlorovinyl)amino]carbonyl}oxy)methyl]pyridin-2-yl}methyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00105354
• PubChem SID: 162068472
• PubChem CID: 2777224

CALCULATED PROPERTIES

• Acid pKa: 10.829075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.186799
• LogD (pH = 7.4): 4.18701
• Log P: 4.1871576
• Molar Refractivity: 139.8223 cm^3
• Polarizability: 39.161938 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true