6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C22H24BBrCl2N4O2 — CID 159370190

About 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 159370190) has the molecular formula C22H24BBrCl2N4O2 and a molecular weight of 538.08 g/mol. Its IUPAC name is 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 159370190
• Molecular Formula: C22H24BBrCl2N4O2
• Molecular Weight: 538.08 g/mol
• Exact Mass: 536.06
• IUPAC Name: 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c21.Cn1cnc2ccc(Br)c(Cl)c21
• InChI: InChI=1S/C14H18BClN2O2.C8H6BrClN2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-12(11(9)16)18(5)8-17-10;1-12-4-11-6-3-2-5(9)7(10)8(6)12/h6-8H,1-5H3;2-4H,1H3
• InChIKey: LJQHPAPKRAEYES-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 159370190) is 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c21.Cn1cnc2ccc(Br)c(Cl)c21.

What is the InChIKey of 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is LJQHPAPKRAEYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BClN2O2.C8H6BrClN2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-12(11(9)16)18(5)8-17-10;1-12-4-11-6-3-2-5(9)7(10)8(6)12/h6-8H,1-5H3;2-4H,1H3.

What are the key properties of 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 538.08 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-chloro-1-methylbenzimidazole;7-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 159370190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).