1-(2,6-dichlorobenzoyl)-3-(trichloroethenyl)urea

• ChemBase ID: 81305
• Molecular Formular: C10H5Cl5N2O2
• Molecular Mass: 362.4239
• Monoisotopic Mass: 359.87936581
• SMILES: N(C(=O)c1c(cccc1Cl)Cl)C(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1c(Cl)cccc1Cl)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl5N2O2/c11-4-2-1-3-5(12)6(4)9(18)17-10(19)16-8(15)7(13)14/h1-3H,(H2,16,17,18,19)
• InChIKey: QUICADUIYGXWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00111470
• PubChem SID: 162068424
• PubChem CID: 2777175

CALCULATED PROPERTIES

• Acid pKa: 8.864754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.980938
• LogD (pH = 7.4): 3.9666483
• Log P: 3.9811282
• Molar Refractivity: 96.8273 cm^3
• Polarizability: 29.388117 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true