1-(6-chlorohexyl)-3-propylimidazol-2-one

C12H21ClN2O — CID 80580528

IUPAC1-(6-chlorohexyl)-3-propylimidazol-2-one
SMILESCCCn1ccn(CCCCCCCl)c1=O
InChIInChI=1S/C12H21ClN2O/c1-2-8-14-10-11-15(12(14)16)9-6-4-3-5-7-13/h10-11H,2-9H2,1H3
InChIKeyUUXJLWBOPHSOMQ-UHFFFAOYSA-N
MW244.77 g/mol
LogP2.86
Rot. Bonds8

About 1-(6-chlorohexyl)-3-propylimidazol-2-one

1-(6-chlorohexyl)-3-propylimidazol-2-one (PubChem CID 80580528) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-(6-chlorohexyl)-3-propylimidazol-2-one
PubChem CID80580528
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name1-(6-chlorohexyl)-3-propylimidazol-2-one
SMILESCCCn1ccn(CCCCCCCl)c1=O
InChIInChI=1S/C12H21ClN2O/c1-2-8-14-10-11-15(12(14)16)9-6-4-3-5-7-13/h10-11H,2-9H2,1H3
InChIKeyUUXJLWBOPHSOMQ-UHFFFAOYSA-N
XLogP2.86
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 52.86
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-(6-chlorohexyl)-3-propylimidazol-2-one?
The IUPAC name of 1-(6-chlorohexyl)-3-propylimidazol-2-one (CID 80580528) is 1-(6-chlorohexyl)-3-propylimidazol-2-one.
What is the SMILES notation for 1-(6-chlorohexyl)-3-propylimidazol-2-one?
The canonical SMILES for 1-(6-chlorohexyl)-3-propylimidazol-2-one is CCCn1ccn(CCCCCCCl)c1=O.
What is the InChIKey of 1-(6-chlorohexyl)-3-propylimidazol-2-one?
The InChIKey is UUXJLWBOPHSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-2-8-14-10-11-15(12(14)16)9-6-4-3-5-7-13/h10-11H,2-9H2,1H3.
What are the key properties of 1-(6-chlorohexyl)-3-propylimidazol-2-one?
1-(6-chlorohexyl)-3-propylimidazol-2-one has a molecular weight of 244.77 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-3-propylimidazol-2-one is sourced from PubChem (CID 80580528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).