2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid

C12H10N2O5 — CID 117409635

IUPAC2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid
SMILESO=C1CN(c2ccc(C(=O)C(=O)O)cc2)CC(=O)N1
InChIInChI=1S/C12H10N2O5/c15-9-5-14(6-10(16)13-9)8-3-1-7(2-4-8)11(17)12(18)19/h1-4H,5-6H2,(H,18,19)(H,13,15,16)
InChIKeyRGIAQPUVPDIVHU-UHFFFAOYSA-N
MW262.22 g/mol
LogP-0.58
Rot. Bonds3

About 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid

2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid (PubChem CID 117409635) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid
PubChem CID117409635
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid
SMILESO=C1CN(c2ccc(C(=O)C(=O)O)cc2)CC(=O)N1
InChIInChI=1S/C12H10N2O5/c15-9-5-14(6-10(16)13-9)8-3-1-7(2-4-8)11(17)12(18)19/h1-4H,5-6H2,(H,18,19)(H,13,15,16)
InChIKeyRGIAQPUVPDIVHU-UHFFFAOYSA-N
XLogP-0.58
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-phenylpiperazine-2,6-dione
CID 142623304
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
4-(4-morpholin-4-ylphenyl)piperazine-2,6-dione
CID 63787858
4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione
CID 117373491
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
4-(4-ethoxyphenyl)piperazine-2,6-dione
CID 63789608
4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione
CID 113433052
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-[4-(2-aminooxyethyl)phenyl]piperazine-2,6-dione
CID 117375786
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4-hydrazinylbenzoyl)piperazine-2,6-dione
CID 66061853
4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione
CID 79603399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid (CID 117409635) is 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid is O=C1CN(c2ccc(C(=O)C(=O)O)cc2)CC(=O)N1.
What is the InChIKey of 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid?
The InChIKey is RGIAQPUVPDIVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c15-9-5-14(6-10(16)13-9)8-3-1-7(2-4-8)11(17)12(18)19/h1-4H,5-6H2,(H,18,19)(H,13,15,16).
What are the key properties of 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid?
2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid has a molecular weight of 262.22 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117409635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).