4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid

C10H12N2O5 — CID 77112084

IUPAC4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C=CC(=O)O
InChIInChI=1S/C10H12N2O5/c1-10(2)9(17)11-6(13)5-12(10)7(14)3-4-8(15)16/h3-4H,5H2,1-2H3,(H,15,16)(H,11,13,17)
InChIKeyJKQBPDCOMKWOOJ-UHFFFAOYSA-N
MW240.21 g/mol
LogP-1.11
Rot. Bonds2

About 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid

4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 77112084) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
PubChem CID77112084
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C=CC(=O)O
InChIInChI=1S/C10H12N2O5/c1-10(2)9(17)11-6(13)5-12(10)7(14)3-4-8(15)16/h3-4H,5H2,1-2H3,(H,15,16)(H,11,13,17)
InChIKeyJKQBPDCOMKWOOJ-UHFFFAOYSA-N
XLogP-1.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
CID 77112081
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
CID 107989921
methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
CID 112617395
2-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 66067482
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870
4-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
1-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)cyclopentane-1-carbonitrile
CID 66073478
4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
CID 116678286
3,3-dimethyl-4-(piperazine-1-carbonyl)piperazine-2,6-dione
CID 66074354
1-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)piperidine-4-carboxylic acid
CID 66068830
(2R,5S)-5-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)oxolane-2-carboxylic acid
CID 102945393
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 79810820

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid (CID 77112084) is 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid is CC1(C)C(=O)NC(=O)CN1C(=O)C=CC(=O)O.
What is the InChIKey of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is JKQBPDCOMKWOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-10(2)9(17)11-6(13)5-12(10)7(14)3-4-8(15)16/h3-4H,5H2,1-2H3,(H,15,16)(H,11,13,17).
What are the key properties of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid?
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 240.21 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77112084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).