4,5-dichloro-1-(naphthalen-1-ylmethyl)-1H-imidazole

• ChemBase ID: 124107
• Molecular Formular: C14H10Cl2N2
• Molecular Mass: 277.1486
• Monoisotopic Mass: 276.02210369
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Clc1ncn(c1Cl)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H10Cl2N2/c15-13-14(16)18(9-17-13)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2
• InChIKey: CSIMWSMLPIJVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-(naphthalen-1-ylmethyl)-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-(naphthalen-1-ylmethyl)imidazole
• Synonyms: 4,5-dichloro-1-(naphthalen-1-ylmethyl)-1H-imidazole

Database IDs

• PubChem SID: 162218460
• PubChem CID: 49651973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.934174
• LogD (pH = 7.4): 3.93566
• Log P: 3.935679
• Molar Refractivity: 75.6443 cm^3
• Polarizability: 29.865396 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true