5-(2-chloroethyl)-2-methyl-1H-imidazole

C6H9ClN2 — CID 57210702

IUPAC5-(2-chloroethyl)-2-methyl-1H-imidazole
SMILESCc1ncc(CCCl)[nH]1
InChIInChI=1S/C6H9ClN2/c1-5-8-4-6(9-5)2-3-7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyNESZVMZWNDVXGH-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.50
Rot. Bonds2

About 5-(2-chloroethyl)-2-methyl-1H-imidazole

5-(2-chloroethyl)-2-methyl-1H-imidazole (PubChem CID 57210702) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 5-(2-chloroethyl)-2-methyl-1H-imidazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-2-methyl-1H-imidazole
PubChem CID57210702
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name5-(2-chloroethyl)-2-methyl-1H-imidazole
SMILESCc1ncc(CCCl)[nH]1
InChIInChI=1S/C6H9ClN2/c1-5-8-4-6(9-5)2-3-7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyNESZVMZWNDVXGH-UHFFFAOYSA-N
XLogP1.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-methyl-1H-imidazole?
The IUPAC name of 5-(2-chloroethyl)-2-methyl-1H-imidazole (CID 57210702) is 5-(2-chloroethyl)-2-methyl-1H-imidazole.
What is the SMILES notation for 5-(2-chloroethyl)-2-methyl-1H-imidazole?
The canonical SMILES for 5-(2-chloroethyl)-2-methyl-1H-imidazole is Cc1ncc(CCCl)[nH]1.
What is the InChIKey of 5-(2-chloroethyl)-2-methyl-1H-imidazole?
The InChIKey is NESZVMZWNDVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-5-8-4-6(9-5)2-3-7/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 5-(2-chloroethyl)-2-methyl-1H-imidazole?
5-(2-chloroethyl)-2-methyl-1H-imidazole has a molecular weight of 144.60 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-2-methyl-1H-imidazole is sourced from PubChem (CID 57210702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).