5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole

C13H12BrClN4 — CID 55139198

IUPAC5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESClCc1nc2cc(Br)ccc2n1CCn1ccnc1
InChIInChI=1S/C13H12BrClN4/c14-10-1-2-12-11(7-10)17-13(8-15)19(12)6-5-18-4-3-16-9-18/h1-4,7,9H,5-6,8H2
InChIKeyTUIGLCJAVFGHSM-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.43
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole

5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 55139198) has the molecular formula C13H12BrClN4 and a molecular weight of 339.62 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID55139198
Molecular FormulaC13H12BrClN4
Molecular Weight339.62 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESClCc1nc2cc(Br)ccc2n1CCn1ccnc1
InChIInChI=1S/C13H12BrClN4/c14-10-1-2-12-11(7-10)17-13(8-15)19(12)6-5-18-4-3-16-9-18/h1-4,7,9H,5-6,8H2
InChIKeyTUIGLCJAVFGHSM-UHFFFAOYSA-N
XLogP3.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole (CID 55139198) is 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole is ClCc1nc2cc(Br)ccc2n1CCn1ccnc1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is TUIGLCJAVFGHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4/c14-10-1-2-12-11(7-10)17-13(8-15)19(12)6-5-18-4-3-16-9-18/h1-4,7,9H,5-6,8H2.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole?
5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 339.62 g/mol, XLogP of 3.43, 4 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-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 55139198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).