5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

C13H12BrClN4 — CID 63295484

IUPAC5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C13H12BrClN4/c1-18-5-4-16-13(18)8-19-11-3-2-9(14)6-10(11)17-12(19)7-15/h2-6H,7-8H2,1H3
InChIKeyHWMHGGRQCZCGQG-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.32
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (PubChem CID 63295484) has the molecular formula C13H12BrClN4 and a molecular weight of 339.62 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
PubChem CID63295484
Molecular FormulaC13H12BrClN4
Molecular Weight339.62 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C13H12BrClN4/c1-18-5-4-16-13(18)8-19-11-3-2-9(14)6-10(11)17-12(19)7-15/h2-6H,7-8H2,1H3
InChIKeyHWMHGGRQCZCGQG-UHFFFAOYSA-N
XLogP3.32
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 65346012
5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991031
5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 55139198
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
5-bromo-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 115326558
5-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295532
5-bromo-2-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]benzimidazole
CID 63795004
5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43660258
[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 155322524
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (CID 63295484) is 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is Cn1ccnc1Cn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The InChIKey is HWMHGGRQCZCGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4/c1-18-5-4-16-13(18)8-19-11-3-2-9(14)6-10(11)17-12(19)7-15/h2-6H,7-8H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole has a molecular weight of 339.62 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is sourced from PubChem (CID 63295484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).