2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole

C14H17ClN2O — CID 80713208

IUPAC2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
SMILESCc1ccc2nc(CCCl)n(C3CCOC3)c2c1
InChIInChI=1S/C14H17ClN2O/c1-10-2-3-12-13(8-10)17(11-5-7-18-9-11)14(16-12)4-6-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyRXPGKWRLFTWLTI-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole

2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole (PubChem CID 80713208) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
PubChem CID80713208
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
SMILESCc1ccc2nc(CCCl)n(C3CCOC3)c2c1
InChIInChI=1S/C14H17ClN2O/c1-10-2-3-12-13(8-10)17(11-5-7-18-9-11)14(16-12)4-6-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyRXPGKWRLFTWLTI-UHFFFAOYSA-N
XLogP3.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
CID 80712629
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
CID 80713679
2-(2-chloroethyl)-1-cyclohexyl-5-methylbenzimidazole
CID 43666518
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427
2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 81135416
4-[2-(2-chloroethyl)-6-methylbenzimidazol-1-yl]morpholine
CID 83018016
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894
5-methyl-1-(oxolan-3-yl)benzimidazol-2-amine
CID 80714219
2-(chloromethyl)-6-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063842
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole
CID 83034239
2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377904

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole (CID 80713208) is 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole is Cc1ccc2nc(CCCl)n(C3CCOC3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
The InChIKey is RXPGKWRLFTWLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10-2-3-12-13(8-10)17(11-5-7-18-9-11)14(16-12)4-6-15/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole has a molecular weight of 264.76 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole is sourced from PubChem (CID 80713208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).