1-(2-chloroethyl)-3-ethylimidazol-2-one

C7H11ClN2O — CID 80580275

IUPAC1-(2-chloroethyl)-3-ethylimidazol-2-one
SMILESCCn1ccn(CCCl)c1=O
InChIInChI=1S/C7H11ClN2O/c1-2-9-5-6-10(4-3-8)7(9)11/h5-6H,2-4H2,1H3
InChIKeyXAOIWYJBAYHPLE-UHFFFAOYSA-N
MW174.63 g/mol
LogP0.91
Rot. Bonds3

About 1-(2-chloroethyl)-3-ethylimidazol-2-one

1-(2-chloroethyl)-3-ethylimidazol-2-one (PubChem CID 80580275) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-ethylimidazol-2-one
PubChem CID80580275
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name1-(2-chloroethyl)-3-ethylimidazol-2-one
SMILESCCn1ccn(CCCl)c1=O
InChIInChI=1S/C7H11ClN2O/c1-2-9-5-6-10(4-3-8)7(9)11/h5-6H,2-4H2,1H3
InChIKeyXAOIWYJBAYHPLE-UHFFFAOYSA-N
XLogP0.91
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloroethyl)-3-ethylimidazol-2-one?
The IUPAC name of 1-(2-chloroethyl)-3-ethylimidazol-2-one (CID 80580275) is 1-(2-chloroethyl)-3-ethylimidazol-2-one.
What is the SMILES notation for 1-(2-chloroethyl)-3-ethylimidazol-2-one?
The canonical SMILES for 1-(2-chloroethyl)-3-ethylimidazol-2-one is CCn1ccn(CCCl)c1=O.
What is the InChIKey of 1-(2-chloroethyl)-3-ethylimidazol-2-one?
The InChIKey is XAOIWYJBAYHPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-2-9-5-6-10(4-3-8)7(9)11/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-chloroethyl)-3-ethylimidazol-2-one?
1-(2-chloroethyl)-3-ethylimidazol-2-one has a molecular weight of 174.63 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-ethylimidazol-2-one is sourced from PubChem (CID 80580275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).