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

C10H12N2O5 — CID 77101387

IUPAC2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C10H12N2O5/c1-3-6(9(15)16)4-5-12-8(14)7(13)11(2)10(12)17/h4H,3,5H2,1-2H3,(H,15,16)
InChIKeyYZTXWCARJJWBFE-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.17
Rot. Bonds4

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

2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 77101387) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID77101387
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C10H12N2O5/c1-3-6(9(15)16)4-5-12-8(14)7(13)11(2)10(12)17/h4H,3,5H2,1-2H3,(H,15,16)
InChIKeyYZTXWCARJJWBFE-UHFFFAOYSA-N
XLogP-0.17
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid (CID 77101387) is 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid is CCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is YZTXWCARJJWBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-6(9(15)16)4-5-12-8(14)7(13)11(2)10(12)17/h4H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 240.21 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).