1-(4-chlorobutyl)-3-ethylimidazol-2-one

C9H15ClN2O — CID 80580276

IUPAC1-(4-chlorobutyl)-3-ethylimidazol-2-one
SMILESCCn1ccn(CCCCCl)c1=O
InChIInChI=1S/C9H15ClN2O/c1-2-11-7-8-12(9(11)13)6-4-3-5-10/h7-8H,2-6H2,1H3
InChIKeyVDFBEBITEUQNSE-UHFFFAOYSA-N
MW202.69 g/mol
LogP1.69
Rot. Bonds5

About 1-(4-chlorobutyl)-3-ethylimidazol-2-one

1-(4-chlorobutyl)-3-ethylimidazol-2-one (PubChem CID 80580276) has the molecular formula C9H15ClN2O and a molecular weight of 202.69 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-3-ethylimidazol-2-one.

Molecular Properties

Compound Name1-(4-chlorobutyl)-3-ethylimidazol-2-one
PubChem CID80580276
Molecular FormulaC9H15ClN2O
Molecular Weight202.69 g/mol
Exact Mass202.09
IUPAC Name1-(4-chlorobutyl)-3-ethylimidazol-2-one
SMILESCCn1ccn(CCCCCl)c1=O
InChIInChI=1S/C9H15ClN2O/c1-2-11-7-8-12(9(11)13)6-4-3-5-10/h7-8H,2-6H2,1H3
InChIKeyVDFBEBITEUQNSE-UHFFFAOYSA-N
XLogP1.69
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-3-ethylimidazol-2-one?
The IUPAC name of 1-(4-chlorobutyl)-3-ethylimidazol-2-one (CID 80580276) is 1-(4-chlorobutyl)-3-ethylimidazol-2-one.
What is the SMILES notation for 1-(4-chlorobutyl)-3-ethylimidazol-2-one?
The canonical SMILES for 1-(4-chlorobutyl)-3-ethylimidazol-2-one is CCn1ccn(CCCCCl)c1=O.
What is the InChIKey of 1-(4-chlorobutyl)-3-ethylimidazol-2-one?
The InChIKey is VDFBEBITEUQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-2-11-7-8-12(9(11)13)6-4-3-5-10/h7-8H,2-6H2,1H3.
What are the key properties of 1-(4-chlorobutyl)-3-ethylimidazol-2-one?
1-(4-chlorobutyl)-3-ethylimidazol-2-one has a molecular weight of 202.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-3-ethylimidazol-2-one is sourced from PubChem (CID 80580276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).