4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid

C11H16N2O4 — CID 77005752

IUPAC4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCCC1NC(=O)N(CC(C)=CC(=O)O)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-4-8-10(16)13(11(17)12-8)6-7(2)5-9(14)15/h5,8H,3-4,6H2,1-2H3,(H,12,17)(H,14,15)
InChIKeyZPQDIYIGPURFFJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.74
Rot. Bonds5

About 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid

4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77005752) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID77005752
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCCC1NC(=O)N(CC(C)=CC(=O)O)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-4-8-10(16)13(11(17)12-8)6-7(2)5-9(14)15/h5,8H,3-4,6H2,1-2H3,(H,12,17)(H,14,15)
InChIKeyZPQDIYIGPURFFJ-UHFFFAOYSA-N
XLogP0.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-(2,2,4-trimethyl-5-oxoimidazolidin-1-yl)acetamide
CID 70348382
But-2-enedioic acid;2-(2,2,4-trimethyl-5-oxoimidazolidin-1-yl)acetamide
CID 70348384
(E)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 43209451
4-Oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 61477511
(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 62342125
(E)-4-(2,5-dioxo-4-propylimidazolidin-1-yl)but-2-enoic acid
CID 62342706
2-[(2,5-Dioxo-4-propylimidazolidin-1-yl)methyl]prop-2-enoic acid
CID 64116896
4-(4-Ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 76940566
4-(2,5-Dioxo-4-propylimidazolidin-1-yl)but-2-enoic acid
CID 76940757
4-(4-Butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 76940896
4-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbut-2-enoic acid
CID 76975013
4-[[2-[(Dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
CID 76975859

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid (CID 77005752) is 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid is CCCC1NC(=O)N(CC(C)=CC(=O)O)C1=O.
What is the InChIKey of 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is ZPQDIYIGPURFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-4-8-10(16)13(11(17)12-8)6-7(2)5-9(14)15/h5,8H,3-4,6H2,1-2H3,(H,12,17)(H,14,15).
What are the key properties of 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid?
4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-4-propylimidazolidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).