2-(4-bromophenyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 89008
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: N1=C(c2ccc(cc2)Br)NCC1
• Canonical SMILES: Brc1ccc(cc1)C1=NCCN1
• InChI: InChI=1S/C9H9BrN2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6H2,(H,11,12)
• InChIKey: UMIZQBIGMUWVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(4-bromophenyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(4-Bromophenyl)-4,5-dihydro-1H-imidazole

Database IDs

• MDL Number: MFCD07776868
• PubChem SID: 162075894
• PubChem CID: 3729659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41038615
• LogD (pH = 7.4): 0.10349943
• Log P: 1.9922274
• Molar Refractivity: 52.6407 cm^3
• Polarizability: 19.751186 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true