1-(5-methyl-1,2-oxazol-3-yl)-3-(trichloroethenyl)urea

• ChemBase ID: 81315
• Molecular Formular: C7H6Cl3N3O2
• Molecular Mass: 270.50044
• Monoisotopic Mass: 268.95255949
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1noc(c1)C
• Canonical SMILES: O=C(Nc1noc(c1)C)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H6Cl3N3O2/c1-3-2-4(13-15-3)11-7(14)12-6(10)5(8)9/h2H,1H3,(H2,11,12,13,14)
• InChIKey: SGLLEIQWYZQQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazol-3-yl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazol-3-yl)-3-(trichloroethenyl)urea
• Synonyms: N-(5-methylisoxazol-3-yl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00829901
• PubChem SID: 162068434
• PubChem CID: 2777186

CALCULATED PROPERTIES

• Acid pKa: 10.830547
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3300629
• LogD (pH = 7.4): 2.3299131
• Log P: 2.330065
• Molar Refractivity: 80.3416 cm^3
• Polarizability: 21.62746 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true