3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid

C9H12N2O4 — CID 77005780

IUPAC3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)CN(C)C1=O
InChIInChI=1S/C9H12N2O4/c1-6(3-8(13)14)4-11-7(12)5-10(2)9(11)15/h3H,4-5H2,1-2H3,(H,13,14)
InChIKeyAZJNGNGVWALPLX-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.09
Rot. Bonds3

About 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid

3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 77005780) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID77005780
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)CN(C)C1=O
InChIInChI=1S/C9H12N2O4/c1-6(3-8(13)14)4-11-7(12)5-10(2)9(11)15/h3H,4-5H2,1-2H3,(H,13,14)
InChIKeyAZJNGNGVWALPLX-UHFFFAOYSA-N
XLogP-0.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
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

3-Methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
CID 77034751
(E)-3-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid
CID 55236527
(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 62342125
(E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
CID 62344494
(E)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 62344495
2-[(3-Methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]prop-2-enoic acid
CID 64113945
2-[(3-Methyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid
CID 64113947
(Z)-2-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 65648145
3-Methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]but-2-enoic acid
CID 76217950
4-(3-Methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
CID 76941170
4-(3-Methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
CID 76941171
4-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbut-2-enoic acid
CID 76975013

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (CID 77005780) is 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is CC(=CC(=O)O)CN1C(=O)CN(C)C1=O.
What is the InChIKey of 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is AZJNGNGVWALPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(3-8(13)14)4-11-7(12)5-10(2)9(11)15/h3H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77005780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).