4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzonitrile

• ChemBase ID: 82467
• Molecular Formular: C11H7Cl2N3
• Molecular Mass: 252.09938
• Monoisotopic Mass: 251.0017026
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H7Cl2N3/c12-10-11(13)16(7-15-10)6-9-3-1-8(5-14)2-4-9/h1-4,7H,6H2
• InChIKey: BXDCSWQIQMYCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4,5-dichloroimidazol-1-yl)methyl]benzonitrile
• Synonyms: 4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD00206613
• PubChem SID: 162069586
• PubChem CID: 2778607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.800793
• LogD (pH = 7.4): 2.8022795
• Log P: 2.8022983
• Molar Refractivity: 64.9157 cm^3
• Polarizability: 24.242067 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true