1-(1-ethylimidazol-2-yl)prop-2-en-1-one

C8H10N2O — CID 103453576

IUPAC1-(1-ethylimidazol-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nccn1CC
InChIInChI=1S/C8H10N2O/c1-3-7(11)8-9-5-6-10(8)4-2/h3,5-6H,1,4H2,2H3
InChIKeyLFKZNUKKNPEAON-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.27
Rot. Bonds3

About 1-(1-ethylimidazol-2-yl)prop-2-en-1-one

1-(1-ethylimidazol-2-yl)prop-2-en-1-one (PubChem CID 103453576) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)prop-2-en-1-one
PubChem CID103453576
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name1-(1-ethylimidazol-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nccn1CC
InChIInChI=1S/C8H10N2O/c1-3-7(11)8-9-5-6-10(8)4-2/h3,5-6H,1,4H2,2H3
InChIKeyLFKZNUKKNPEAON-UHFFFAOYSA-N
XLogP1.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylimidazol-2-yl)-2-oxoacetic acid
CID 66669024
3-bicyclo[3.1.0]hexanyl-(1-ethylimidazol-2-yl)methanone
CID 114973016
1-(1-ethylimidazol-2-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446629
1-(1-ethylimidazol-2-yl)-3-(methylamino)propan-1-one
CID 116561163
(1-ethylcyclopentyl)-(1-ethylimidazol-2-yl)methanone
CID 114973020
(1-ethylimidazol-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 61316659
4-amino-1-(1-ethylimidazol-2-yl)-4-methylpentan-1-one
CID 116571399
(1-ethylimidazol-2-yl)-(1H-imidazol-2-yl)methanone
CID 18960771
2-(dimethylamino)-1-(1-ethylimidazol-2-yl)-2-methylbutan-1-one
CID 79052166
2-ethoxy-1-(1-ethylimidazol-2-yl)-2-methylpropan-1-one
CID 116710204
1-(1-ethylimidazol-2-yl)-2-(4-methylphenyl)ethanone
CID 63975424
(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one
CID 103454256

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-ethylimidazol-2-yl)prop-2-en-1-one (CID 103453576) is 1-(1-ethylimidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)prop-2-en-1-one is C=CC(=O)c1nccn1CC.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)prop-2-en-1-one?
The InChIKey is LFKZNUKKNPEAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-3-7(11)8-9-5-6-10(8)4-2/h3,5-6H,1,4H2,2H3.
What are the key properties of 1-(1-ethylimidazol-2-yl)prop-2-en-1-one?
1-(1-ethylimidazol-2-yl)prop-2-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 103453576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).