1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione

C12H11NO5 — CID 142609418

IUPAC1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO5/c14-8-2-1-7(5-9(8)15)10(16)6-13-11(17)3-4-12(13)18/h1-2,5,14-15H,3-4,6H2
InChIKeyOQQABMYUPZCGBI-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.43
Rot. Bonds3

About 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 142609418) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID142609418
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO5/c14-8-2-1-7(5-9(8)15)10(16)6-13-11(17)3-4-12(13)18/h1-2,5,14-15H,3-4,6H2
InChIKeyOQQABMYUPZCGBI-UHFFFAOYSA-N
XLogP0.43
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.43
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-phenacylpyrrolidine-2,5-dione
CID 717114
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023044
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023043
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023423
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione (CID 142609418) is 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione is O=C(CN1C(=O)CCC1=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is OQQABMYUPZCGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-8-2-1-7(5-9(8)15)10(16)6-13-11(17)3-4-12(13)18/h1-2,5,14-15H,3-4,6H2.
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 249.22 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 142609418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).