2-bromo-4-(chloromethyl)-1H-benzimidazole

C8H6BrClN2 — CID 130968724

IUPAC2-bromo-4-(chloromethyl)-1H-benzimidazole
SMILESClCc1cccc2[nH]c(Br)nc12
InChIInChI=1S/C8H6BrClN2/c9-8-11-6-3-1-2-5(4-10)7(6)12-8/h1-3H,4H2,(H,11,12)
InChIKeyAKPYXPBEWKDXSQ-UHFFFAOYSA-N
MW245.51 g/mol
LogP3.06
Rot. Bonds1

About 2-bromo-4-(chloromethyl)-1H-benzimidazole

2-bromo-4-(chloromethyl)-1H-benzimidazole (PubChem CID 130968724) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1H-benzimidazole
PubChem CID130968724
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name2-bromo-4-(chloromethyl)-1H-benzimidazole
SMILESClCc1cccc2[nH]c(Br)nc12
InChIInChI=1S/C8H6BrClN2/c9-8-11-6-3-1-2-5(4-10)7(6)12-8/h1-3H,4H2,(H,11,12)
InChIKeyAKPYXPBEWKDXSQ-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'}

Analyze 2-bromo-4-(chloromethyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-2-phenyl-1H-indole
CID 151772767
2,4-dibromo-1H-benzimidazole-5-carboxylic acid
CID 131190484
2-(chloromethyl)-4-methyl-1H-benzimidazole
CID 12953834
2-chloro-8-(chloromethyl)quinoline
CID 83223853
5-(chloromethyl)-2,3-dimethylquinoxaline
CID 22036994
[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]methanamine
CID 104721226
4-[(2-chlorophenyl)methyl]-2-methyl-1H-benzimidazole
CID 140992503
2-(2-bromo-6-chloro-1H-benzimidazol-4-yl)acetonitrile
CID 130781560
1-(chloromethyl)anthracene
CID 18004230
2,5-dibromo-1H-benzimidazole-4-sulfonyl chloride
CID 131585542
7-(chloromethyl)-3H-1,3-benzoxazole-2-thione
CID 131216690
2-(2-methyl-1H-benzimidazol-4-yl)acetaldehyde
CID 83874207

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-1H-benzimidazole?
The IUPAC name of 2-bromo-4-(chloromethyl)-1H-benzimidazole (CID 130968724) is 2-bromo-4-(chloromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1H-benzimidazole?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1H-benzimidazole is ClCc1cccc2[nH]c(Br)nc12.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1H-benzimidazole?
The InChIKey is AKPYXPBEWKDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-8-11-6-3-1-2-5(4-10)7(6)12-8/h1-3H,4H2,(H,11,12).
What are the key properties of 2-bromo-4-(chloromethyl)-1H-benzimidazole?
2-bromo-4-(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 2-bromo-4-(chloromethyl)-1H-benzimidazole is sourced from PubChem (CID 130968724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).