6-bromo-2-(chloromethyl)-1H-benzimidazole

C8H6BrClN2 — CID 13224700

IUPAC6-bromo-2-(chloromethyl)-1H-benzimidazole
SMILESClCc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C8H6BrClN2/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2,(H,11,12)
InChIKeyOWLMBJLZMJBNQJ-UHFFFAOYSA-N
MW245.51 g/mol
LogP3.06
Rot. Bonds1

About 6-bromo-2-(chloromethyl)-1H-benzimidazole

6-bromo-2-(chloromethyl)-1H-benzimidazole (PubChem CID 13224700) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1H-benzimidazole
PubChem CID13224700
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name6-bromo-2-(chloromethyl)-1H-benzimidazole
SMILESClCc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C8H6BrClN2/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2,(H,11,12)
InChIKeyOWLMBJLZMJBNQJ-UHFFFAOYSA-N
XLogP3.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1H-benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1H-benzimidazole (CID 13224700) is 6-bromo-2-(chloromethyl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1H-benzimidazole is ClCc1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1H-benzimidazole?
The InChIKey is OWLMBJLZMJBNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2,(H,11,12).
What are the key properties of 6-bromo-2-(chloromethyl)-1H-benzimidazole?
6-bromo-2-(chloromethyl)-1H-benzimidazole has a molecular weight of 245.51 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1H-benzimidazole is sourced from PubChem (CID 13224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).