2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole

C12H15ClN2 — CID 100587289

IUPAC2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole
SMILESCc1cc2nc(CCCl)n(C)c2cc1C
InChIInChI=1S/C12H15ClN2/c1-8-6-10-11(7-9(8)2)15(3)12(14-10)4-5-13/h6-7H,4-5H2,1-3H3
InChIKeyKLXXUVJTXKKIRK-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.97
Rot. Bonds2

About 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole

2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole (PubChem CID 100587289) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole
PubChem CID100587289
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole
SMILESCc1cc2nc(CCCl)n(C)c2cc1C
InChIInChI=1S/C12H15ClN2/c1-8-6-10-11(7-9(8)2)15(3)12(14-10)4-5-13/h6-7H,4-5H2,1-3H3
InChIKeyKLXXUVJTXKKIRK-UHFFFAOYSA-N
XLogP2.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.97
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

N-[2-(1,5,6-trimethylbenzimidazol-2-yl)ethyl]cyclopropanamine
CID 84631024
N-[(1,5,6-trimethylbenzimidazol-2-yl)methyl]ethanamine
CID 46785621
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
1,5,6-trimethylbenzimidazol-2-amine;hydrochloride
CID 72710310
2-(1,5-dimethylbenzimidazol-2-yl)ethanethiol
CID 82333350
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
CID 114248558
2-ethyl-1,6,7-trimethylimidazo[4,5-f]benzimidazole
CID 23572275
2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 71308073
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
2-ethyl-5,6-dimethyl-1-propylbenzimidazole
CID 143667898
2-(2-chloroethyl)-5-fluoro-6-methyl-1-phenylbenzimidazole
CID 103593331
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole (CID 100587289) is 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole is Cc1cc2nc(CCCl)n(C)c2cc1C.
What is the InChIKey of 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole?
The InChIKey is KLXXUVJTXKKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-8-6-10-11(7-9(8)2)15(3)12(14-10)4-5-13/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole?
2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole has a molecular weight of 222.72 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1,5,6-trimethylbenzimidazole is sourced from PubChem (CID 100587289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).