4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid

C13H11NO5 — CID 172794025

IUPAC4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESCC(=O)c1ccc(C(=O)O)c(N2C(=O)CCC2=O)c1
InChIInChI=1S/C13H11NO5/c1-7(15)8-2-3-9(13(18)19)10(6-8)14-11(16)4-5-12(14)17/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyPYMADVBVUBVCDO-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.24
Rot. Bonds3

About 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid

4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid (PubChem CID 172794025) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid
PubChem CID172794025
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESCC(=O)c1ccc(C(=O)O)c(N2C(=O)CCC2=O)c1
InChIInChI=1S/C13H11NO5/c1-7(15)8-2-3-9(13(18)19)10(6-8)14-11(16)4-5-12(14)17/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyPYMADVBVUBVCDO-UHFFFAOYSA-N
XLogP1.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
CID 63743437
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 154438503
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
CID 43446726
2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 170349351
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 792345
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
CID 165012746
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid (CID 172794025) is 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid is CC(=O)c1ccc(C(=O)O)c(N2C(=O)CCC2=O)c1.
What is the InChIKey of 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The InChIKey is PYMADVBVUBVCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7(15)8-2-3-9(13(18)19)10(6-8)14-11(16)4-5-12(14)17/h2-3,6H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid has a molecular weight of 261.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(2,5-dioxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 172794025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).