3-(2-bromoethyl)-1-(2,4-dichlorophenyl)urea

• ChemBase ID: 79388
• Molecular Formular: C9H9BrCl2N2O
• Molecular Mass: 311.99056
• Monoisotopic Mass: 309.92753028
• SMILES: N(c1ccc(cc1Cl)Cl)C(=O)NCCBr
• Canonical SMILES: BrCCNC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H9BrCl2N2O/c10-3-4-13-9(15)14-8-2-1-6(11)5-7(8)12/h1-2,5H,3-4H2,(H2,13,14,15)
• InChIKey: NFSBEQNZQDUGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-1-(2,4-dichlorophenyl)urea
• IUPAC Traditional name: 3-(2-bromoethyl)-1-(2,4-dichlorophenyl)urea
• Synonyms: N-(2-bromoethyl)-N'-(2,4-dichlorophenyl)urea

Database IDs

• MDL Number: MFCD00728772
• PubChem SID: 162044151
• PubChem CID: 2775035

CALCULATED PROPERTIES

• Acid pKa: 12.18044
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.159161
• LogD (pH = 7.4): 3.1591544
• Log P: 3.159161
• Molar Refractivity: 66.4308 cm^3
• Polarizability: 24.894396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true