1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole

C17H21ClN2 — CID 115553577

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(C3CC4CCC3C4)c12
InChIInChI=1S/C17H21ClN2/c1-11-3-2-4-14-17(11)20(16(19-14)7-8-18)15-10-12-5-6-13(15)9-12/h2-4,12-13,15H,5-10H2,1H3
InChIKeyLFTKQCJCBXXTGD-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.49
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole

1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole (PubChem CID 115553577) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole
PubChem CID115553577
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(C3CC4CCC3C4)c12
InChIInChI=1S/C17H21ClN2/c1-11-3-2-4-14-17(11)20(16(19-14)7-8-18)15-10-12-5-6-13(15)9-12/h2-4,12-13,15H,5-10H2,1H3
InChIKeyLFTKQCJCBXXTGD-UHFFFAOYSA-N
XLogP4.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole (CID 115553577) is 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole is Cc1cccc2nc(CCCl)n(C3CC4CCC3C4)c12.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The InChIKey is LFTKQCJCBXXTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-11-3-2-4-14-17(11)20(16(19-14)7-8-18)15-10-12-5-6-13(15)9-12/h2-4,12-13,15H,5-10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole has a molecular weight of 288.82 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole is sourced from PubChem (CID 115553577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).