3-(trichloroethenyl)-1-(2,4,6-trichlorophenyl)urea

• ChemBase ID: 80989
• Molecular Formular: C9H4Cl6N2O
• Molecular Mass: 368.85886
• Monoisotopic Mass: 365.84547884
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1c(Cl)cc(cc1Cl)Cl)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl6N2O/c10-3-1-4(11)6(5(12)2-3)16-9(18)17-8(15)7(13)14/h1-2H,(H2,16,17,18)
• InChIKey: UOBXMCOARHIKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichloroethenyl)-1-(2,4,6-trichlorophenyl)urea
• IUPAC Traditional name: 3-(trichloroethenyl)-1-(2,4,6-trichlorophenyl)urea
• Synonyms: N-(2,4,6-trichlorophenyl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00119703
• PubChem SID: 162068108
• PubChem CID: 2776833

CALCULATED PROPERTIES

• Acid pKa: 10.946203
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.9836335
• LogD (pH = 7.4): 4.9835186
• Log P: 4.983635
• Molar Refractivity: 97.8508 cm^3
• Polarizability: 29.56631 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true