1-[2-(1H-pyrrol-1-yl)phenyl]-3-(trichloroethenyl)urea

• ChemBase ID: 80988
• Molecular Formular: C13H10Cl3N3O
• Molecular Mass: 330.597
• Monoisotopic Mass: 328.988945
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(cccc1)n1cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cccc1)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H10Cl3N3O/c14-11(15)12(16)18-13(20)17-9-5-1-2-6-10(9)19-7-3-4-8-19/h1-8H,(H2,17,18,20)
• InChIKey: ZZKGBWZEKTUDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrrol-1-yl)phenyl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[2-(pyrrol-1-yl)phenyl]-3-(trichloroethenyl)urea
• Synonyms: N-[2-(1H-pyrrol-1-yl)phenyl]-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00119702
• PubChem SID: 162068107
• PubChem CID: 2776832

CALCULATED PROPERTIES

• Acid pKa: 11.686278
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8291998
• LogD (pH = 7.4): 3.829179
• Log P: 3.8292
• Molar Refractivity: 113.1888 cm^3
• Polarizability: 31.51551 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true