2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole

C16H13Br2ClN2 — CID 107601522

IUPAC2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(-c3c(Br)cccc3Br)c12
InChIInChI=1S/C16H13Br2ClN2/c1-10-4-2-7-13-15(10)21(14(20-13)8-9-19)16-11(17)5-3-6-12(16)18/h2-7H,8-9H2,1H3
InChIKeyKTKKEPFSKFDGIY-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.64
Rot. Bonds3

About 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole

2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole (PubChem CID 107601522) has the molecular formula C16H13Br2ClN2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
PubChem CID107601522
Molecular FormulaC16H13Br2ClN2
Molecular Weight428.56 g/mol
Exact Mass425.91
IUPAC Name2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(-c3c(Br)cccc3Br)c12
InChIInChI=1S/C16H13Br2ClN2/c1-10-4-2-7-13-15(10)21(14(20-13)8-9-19)16-11(17)5-3-6-12(16)18/h2-7H,8-9H2,1H3
InChIKeyKTKKEPFSKFDGIY-UHFFFAOYSA-N
XLogP5.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553491
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553755
1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 104780083
1-(2-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552908
2-(2-chloroethyl)-1-(2,3-dichlorophenyl)-7-methylbenzimidazole
CID 115552896
7-chloro-2-(chloromethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601564
2-(2-chloroethyl)-1-(2,4-dichlorophenyl)-7-methylbenzimidazole
CID 115552924
2-(2-chloroethyl)-1-(3-ethylphenyl)-7-methylbenzimidazole
CID 115552870
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
1-(2-bromophenyl)-7-chloro-2-(2-chloroethyl)benzimidazole
CID 43667179
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole (CID 107601522) is 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole is Cc1cccc2nc(CCCl)n(-c3c(Br)cccc3Br)c12.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole?
The InChIKey is KTKKEPFSKFDGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClN2/c1-10-4-2-7-13-15(10)21(14(20-13)8-9-19)16-11(17)5-3-6-12(16)18/h2-7H,8-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole?
2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole has a molecular weight of 428.56 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole is sourced from PubChem (CID 107601522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).