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

C13H14N2O3 — CID 25067484

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H14N2O3/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
InChIKeyKRFQWVXRVPHWCH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.74
Rot. Bonds4

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

1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone (PubChem CID 25067484) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone
PubChem CID25067484
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H14N2O3/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
InChIKeyKRFQWVXRVPHWCH-UHFFFAOYSA-N
XLogP1.74
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.74
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?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone (CID 25067484) is 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone is CCc1nccn1CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone?
The InChIKey is KRFQWVXRVPHWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/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.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone has a molecular weight of 246.27 g/mol, XLogP of 1.74, 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 is sourced from PubChem (CID 25067484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).