2-(chloromethyl)-1-ethylimidazole;hydrochloride

C6H10Cl2N2 — CID 47003216

IUPAC2-(chloromethyl)-1-ethylimidazole;hydrochloride
SMILESCCn1ccnc1CCl.Cl
InChIInChI=1S/C6H9ClN2.ClH/c1-2-9-4-3-8-6(9)5-7;/h3-4H,2,5H2,1H3;1H
InChIKeyRPOJRDKKEQYYJC-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.06
Rot. Bonds2

About 2-(chloromethyl)-1-ethylimidazole;hydrochloride

2-(chloromethyl)-1-ethylimidazole;hydrochloride (PubChem CID 47003216) has the molecular formula C6H10Cl2N2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 2-(chloromethyl)-1-ethylimidazole;hydrochloride.

Molecular Properties

Compound Name2-(chloromethyl)-1-ethylimidazole;hydrochloride
PubChem CID47003216
Molecular FormulaC6H10Cl2N2
Molecular Weight181.07 g/mol
Exact Mass180.02
IUPAC Name2-(chloromethyl)-1-ethylimidazole;hydrochloride
SMILESCCn1ccnc1CCl.Cl
InChIInChI=1S/C6H9ClN2.ClH/c1-2-9-4-3-8-6(9)5-7;/h3-4H,2,5H2,1H3;1H
InChIKeyRPOJRDKKEQYYJC-UHFFFAOYSA-N
XLogP2.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.06
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 2-(chloromethyl)-1-ethylimidazole;hydrochloride?
The IUPAC name of 2-(chloromethyl)-1-ethylimidazole;hydrochloride (CID 47003216) is 2-(chloromethyl)-1-ethylimidazole;hydrochloride.
What is the SMILES notation for 2-(chloromethyl)-1-ethylimidazole;hydrochloride?
The canonical SMILES for 2-(chloromethyl)-1-ethylimidazole;hydrochloride is CCn1ccnc1CCl.Cl.
What is the InChIKey of 2-(chloromethyl)-1-ethylimidazole;hydrochloride?
The InChIKey is RPOJRDKKEQYYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2.ClH/c1-2-9-4-3-8-6(9)5-7;/h3-4H,2,5H2,1H3;1H.
What are the key properties of 2-(chloromethyl)-1-ethylimidazole;hydrochloride?
2-(chloromethyl)-1-ethylimidazole;hydrochloride has a molecular weight of 181.07 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-ethylimidazole;hydrochloride is sourced from PubChem (CID 47003216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).