1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride

C13H15ClN2O3 — CID 25067483

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride
SMILESCCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H14N2O3.ClH/c1-2-13-14-5-6-15(13)8-12(18)9-3-4-10(16)11(17)7-9;/h3-7,16-17H,2,8H2,1H3;1H
InChIKeyVTSPJLHFXSMCCC-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.16
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride (PubChem CID 25067483) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride
PubChem CID25067483
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride
SMILESCCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H14N2O3.ClH/c1-2-13-14-5-6-15(13)8-12(18)9-3-4-10(16)11(17)7-9;/h3-7,16-17H,2,8H2,1H3;1H
InChIKeyVTSPJLHFXSMCCC-UHFFFAOYSA-N
XLogP2.16
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride (CID 25067483) is 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride is CCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride?
The InChIKey is VTSPJLHFXSMCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.ClH/c1-2-13-14-5-6-15(13)8-12(18)9-3-4-10(16)11(17)7-9;/h3-7,16-17H,2,8H2,1H3;1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride has a molecular weight of 282.73 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 25067483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).