1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole

C12H17ClN2 — CID 130978786

IUPAC1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole
SMILESClCc1cn(C2CC3CCC2CC3)cn1
InChIInChI=1S/C12H17ClN2/c13-6-11-7-15(8-14-11)12-5-9-1-3-10(12)4-2-9/h7-10,12H,1-6H2
InChIKeyNHZHTTXCGYUUTP-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.37
Rot. Bonds2

About 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole

1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole (PubChem CID 130978786) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole
PubChem CID130978786
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole
SMILESClCc1cn(C2CC3CCC2CC3)cn1
InChIInChI=1S/C12H17ClN2/c13-6-11-7-15(8-14-11)12-5-9-1-3-10(12)4-2-9/h7-10,12H,1-6H2
InChIKeyNHZHTTXCGYUUTP-UHFFFAOYSA-N
XLogP3.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.37
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[2.2.2]octanyl)-4-(chloromethyl)imidazole?
The IUPAC name of 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole (CID 130978786) is 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole?
The canonical SMILES for 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole is ClCc1cn(C2CC3CCC2CC3)cn1.
What is the InChIKey of 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole?
The InChIKey is NHZHTTXCGYUUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-6-11-7-15(8-14-11)12-5-9-1-3-10(12)4-2-9/h7-10,12H,1-6H2.
What are the key properties of 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole?
1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole has a molecular weight of 224.73 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.2]octanyl)-4-(chloromethyl)imidazole is sourced from PubChem (CID 130978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).