3-(2,5-dioxopiperazin-1-yl)benzoic acid

C11H10N2O4 — CID 82513195

IUPAC3-(2,5-dioxopiperazin-1-yl)benzoic acid
SMILESO=C1CN(c2cccc(C(=O)O)c2)C(=O)CN1
InChIInChI=1S/C11H10N2O4/c14-9-6-13(10(15)5-12-9)8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,14)(H,16,17)
InChIKeyWIPCAQSBXMFJLO-UHFFFAOYSA-N
MW234.21 g/mol
LogP-0.15
Rot. Bonds2

About 3-(2,5-dioxopiperazin-1-yl)benzoic acid

3-(2,5-dioxopiperazin-1-yl)benzoic acid (PubChem CID 82513195) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(2,5-dioxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopiperazin-1-yl)benzoic acid
PubChem CID82513195
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-(2,5-dioxopiperazin-1-yl)benzoic acid
SMILESO=C1CN(c2cccc(C(=O)O)c2)C(=O)CN1
InChIInChI=1S/C11H10N2O4/c14-9-6-13(10(15)5-12-9)8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,14)(H,16,17)
InChIKeyWIPCAQSBXMFJLO-UHFFFAOYSA-N
XLogP-0.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminophenyl)piperazine-2,5-dione
CID 82512416
1-[3-(1-hydroxyethyl)phenyl]piperazine-2,5-dione
CID 117340213
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490516
1-[3-(2-amino-2-methylpropyl)phenyl]piperazine-2,5-dione
CID 117407702
3-[3-(2-ethoxyethyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
CID 80725798
3-[3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzoic acid
CID 10379815
3-(5,5-dimethyl-2-oxoimidazolidin-1-yl)benzoic acid
CID 105494157
3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
CID 105494170
1-(2-acetylphenyl)piperazine-2,5-dione
CID 84695483
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
CID 80725792

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopiperazin-1-yl)benzoic acid?
The IUPAC name of 3-(2,5-dioxopiperazin-1-yl)benzoic acid (CID 82513195) is 3-(2,5-dioxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,5-dioxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-(2,5-dioxopiperazin-1-yl)benzoic acid is O=C1CN(c2cccc(C(=O)O)c2)C(=O)CN1.
What is the InChIKey of 3-(2,5-dioxopiperazin-1-yl)benzoic acid?
The InChIKey is WIPCAQSBXMFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-9-6-13(10(15)5-12-9)8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,14)(H,16,17).
What are the key properties of 3-(2,5-dioxopiperazin-1-yl)benzoic acid?
3-(2,5-dioxopiperazin-1-yl)benzoic acid has a molecular weight of 234.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 82513195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).