1-(2-bromoethyl)-4,5-dichloro-1H-imidazole

• ChemBase ID: 123036
• Molecular Formular: C5H5BrCl2N2
• Molecular Mass: 243.9166
• Monoisotopic Mass: 241.90131553
• SMILES: n1c(c(n(c1)CCBr)Cl)Cl
• Canonical SMILES: Clc1c(Cl)ncn1CCBr
• InChI: InChI=1S/C5H5BrCl2N2/c6-1-2-10-3-9-4(7)5(10)8/h3H,1-2H2
• InChIKey: WGTBKHPUGKXXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4,5-dichloro-1H-imidazole
• IUPAC Traditional name: 1-(2-bromoethyl)-4,5-dichloroimidazole
• Synonyms: 1-(2-bromoethyl)-4,5-dichloro-1H-imidazole

Database IDs

• PubChem SID: 162217389
• PubChem CID: 28284454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0700982
• LogD (pH = 7.4): 2.0716937
• Log P: 2.0717142
• Molar Refractivity: 46.9083 cm^3
• Polarizability: 17.693018 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true