1-phenyl-3-(trichloroethenyl)urea

• ChemBase ID: 80984
• Molecular Formular: C9H7Cl3N2O
• Molecular Mass: 265.52368
• Monoisotopic Mass: 263.96239589
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H7Cl3N2O/c10-7(11)8(12)14-9(15)13-6-4-2-1-3-5-6/h1-5H,(H2,13,14,15)
• InChIKey: GKIQMCQAZMFGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119676
• PubChem SID: 162068103
• PubChem CID: 2776829

CALCULATED PROPERTIES

• Acid pKa: 11.733729
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1715004
• LogD (pH = 7.4): 3.1714828
• Log P: 3.1715007
• Molar Refractivity: 83.4364 cm^3
• Polarizability: 23.616991 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true