1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole

C₁₆H₁₃BrCl₂N₂ — CID 115553755

About 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole

1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole (PubChem CID 115553755) has the molecular formula C₁₆H₁₃BrCl₂N₂ and a molecular weight of 384.10 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole.

Molecular Properties

• Compound Name: 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
• PubChem CID: 115553755
• Molecular Formula: C₁₆H₁₃BrCl₂N₂
• Molecular Weight: 384.10 g/mol
• Exact Mass: 381.96
• IUPAC Name: 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
• SMILES: Cc1cccc2nc(CCCl)n(-c3cc(Cl)ccc3Br)c12
• InChI: InChI=1S/C16H13BrCl2N2/c1-10-3-2-4-13-16(10)21(15(20-13)7-8-18)14-9-11(19)5-6-12(14)17/h2-6,9H,7-8H2,1H3
• InChIKey: XPBFRKJOGFEILG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?

The IUPAC name of 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole (CID 115553755) is 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole.

What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?

The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole is Cc1cccc2nc(CCCl)n(-c3cc(Cl)ccc3Br)c12.

What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?

The InChIKey is XPBFRKJOGFEILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2/c1-10-3-2-4-13-16(10)21(15(20-13)7-8-18)14-9-11(19)5-6-12(14)17/h2-6,9H,7-8H2,1H3.

What are the key properties of 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?

1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole has a molecular weight of 384.10 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole is sourced from PubChem (CID 115553755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115553755 — identifiers, structure, computed properties (public domain)

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