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

C12H13NO5 — CID 142609413

IUPAC1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H13NO5/c14-8-2-1-7(5-9(8)15)10(16)6-13-11(17)3-4-12(13)18/h1-2,5,10,14-16H,3-4,6H2
InChIKeyAJAQMPUKDUQDQY-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.28
Rot. Bonds3

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

1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione (PubChem CID 142609413) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione
PubChem CID142609413
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H13NO5/c14-8-2-1-7(5-9(8)15)10(16)6-13-11(17)3-4-12(13)18/h1-2,5,10,14-16H,3-4,6H2
InChIKeyAJAQMPUKDUQDQY-UHFFFAOYSA-N
XLogP0.28
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.28
H-Bond Donors ≤ 53
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

4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
CID 176946490
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 142609418
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
4-(2-hydroxy-2-phenylethyl)morpholine-3,5-dione
CID 61328165
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 11537018
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 25127519
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione (CID 142609413) is 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
The InChIKey is AJAQMPUKDUQDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8-2-1-7(5-9(8)15)10(16)6-13-11(17)3-4-12(13)18/h1-2,5,10,14-16H,3-4,6H2.
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione has a molecular weight of 251.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 142609413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).