5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole

C11H17ClN2 — CID 79334362

IUPAC5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole
SMILESCCn1cncc1C=C(CCl)C(C)C
InChIInChI=1S/C11H17ClN2/c1-4-14-8-13-7-11(14)5-10(6-12)9(2)3/h5,7-9H,4,6H2,1-3H3
InChIKeyIKCMZBAKSCPPNB-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.18
Rot. Bonds4

About 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole

5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole (PubChem CID 79334362) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole
PubChem CID79334362
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole
SMILESCCn1cncc1C=C(CCl)C(C)C
InChIInChI=1S/C11H17ClN2/c1-4-14-8-13-7-11(14)5-10(6-12)9(2)3/h5,7-9H,4,6H2,1-3H3
InChIKeyIKCMZBAKSCPPNB-UHFFFAOYSA-N
XLogP3.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.18
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-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole?
The IUPAC name of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole (CID 79334362) is 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole is CCn1cncc1C=C(CCl)C(C)C.
What is the InChIKey of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole?
The InChIKey is IKCMZBAKSCPPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-4-14-8-13-7-11(14)5-10(6-12)9(2)3/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole?
5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole has a molecular weight of 212.72 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole is sourced from PubChem (CID 79334362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).