1-(4-nitrophenyl)-3-(trichloroethenyl)urea

• ChemBase ID: 80990
• Molecular Formular: C9H6Cl3N3O3
• Molecular Mass: 310.52124
• Monoisotopic Mass: 308.94747411
• SMILES: [N+](=O)(c1ccc(cc1)NC(=O)NC(=C(Cl)Cl)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl3N3O3/c10-7(11)8(12)14-9(16)13-5-1-3-6(4-2-5)15(17)18/h1-4H,(H2,13,14,16)
• InChIKey: VKOFRYUZWNDNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119705
• PubChem SID: 162068109
• PubChem CID: 2776834

CALCULATED PROPERTIES

• Acid pKa: 11.645565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1114845
• LogD (pH = 7.4): 3.1114626
• Log P: 3.111485
• Molar Refractivity: 90.7611 cm^3
• Polarizability: 25.682158 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true