1-(3-ethynylphenyl)-3-(trichloroethenyl)urea

• ChemBase ID: 81118
• Molecular Formular: C11H7Cl3N2O
• Molecular Mass: 289.54508
• Monoisotopic Mass: 287.96239589
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(ccc1)C#C
• Canonical SMILES: C#Cc1cccc(c1)NC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H7Cl3N2O/c1-2-7-4-3-5-8(6-7)15-11(17)16-10(14)9(12)13/h1,3-6H,(H2,15,16,17)
• InChIKey: NDPHIFHYXJTCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01763610
• PubChem SID: 162068237
• PubChem CID: 2776952

CALCULATED PROPERTIES

• Acid pKa: 11.72024
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3223357
• LogD (pH = 7.4): 3.3223176
• Log P: 3.322336
• Molar Refractivity: 88.6087 cm^3
• Polarizability: 26.172352 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true