5-(2-chloroethyl)-1-methylimidazole

C6H9ClN2 — CID 55303356

IUPAC5-(2-chloroethyl)-1-methylimidazole
SMILESCn1cncc1CCCl
InChIInChI=1S/C6H9ClN2/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3H2,1H3
InChIKeyMUKCVIKDCGNNOW-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.20
Rot. Bonds2

About 5-(2-chloroethyl)-1-methylimidazole

5-(2-chloroethyl)-1-methylimidazole (PubChem CID 55303356) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-methylimidazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-methylimidazole
PubChem CID55303356
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name5-(2-chloroethyl)-1-methylimidazole
SMILESCn1cncc1CCCl
InChIInChI=1S/C6H9ClN2/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3H2,1H3
InChIKeyMUKCVIKDCGNNOW-UHFFFAOYSA-N
XLogP1.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.20
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 5-(2-chloroethyl)-1-methylimidazole?
The IUPAC name of 5-(2-chloroethyl)-1-methylimidazole (CID 55303356) is 5-(2-chloroethyl)-1-methylimidazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-methylimidazole?
The canonical SMILES for 5-(2-chloroethyl)-1-methylimidazole is Cn1cncc1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1-methylimidazole?
The InChIKey is MUKCVIKDCGNNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3H2,1H3.
What are the key properties of 5-(2-chloroethyl)-1-methylimidazole?
5-(2-chloroethyl)-1-methylimidazole has a molecular weight of 144.60 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-methylimidazole is sourced from PubChem (CID 55303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).