(4-chloro-3-nitrophenyl)methyl N-(trichloroethenyl)carbamate

• ChemBase ID: 80993
• Molecular Formular: C10H6Cl4N2O4
• Molecular Mass: 359.97764
• Monoisotopic Mass: 357.9081674
• SMILES: [N+](=O)(c1cc(ccc1Cl)COC(=O)NC(=C(Cl)Cl)Cl)[O-]
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OCc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H6Cl4N2O4/c11-6-2-1-5(3-7(6)16(18)19)4-20-10(17)15-9(14)8(12)13/h1-3H,4H2,(H,15,17)
• InChIKey: BWWAJRYOFAPIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)methyl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)methyl N-(trichloroethenyl)carbamate
• Synonyms: 4-chloro-3-nitrobenzyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00119708
• PubChem SID: 162068112
• PubChem CID: 2776836

CALCULATED PROPERTIES

• Acid pKa: 11.132857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.151594
• LogD (pH = 7.4): 4.1515236
• Log P: 4.1515946
• Molar Refractivity: 96.6703 cm^3
• Polarizability: 29.109121 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true