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

C10H14N2O4 — CID 77101495

IUPAC2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1C(=O)CN(C)C1=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-3-7(9(14)15)4-5-12-8(13)6-11(2)10(12)16/h4H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyRCBMGTVKRQJOJW-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.30
Rot. Bonds4

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

2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 77101495) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID77101495
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1C(=O)CN(C)C1=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-3-7(9(14)15)4-5-12-8(13)6-11(2)10(12)16/h4H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyRCBMGTVKRQJOJW-UHFFFAOYSA-N
XLogP0.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (CID 77101495) is 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is CCC(=CCN1C(=O)CN(C)C1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is RCBMGTVKRQJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-7(9(14)15)4-5-12-8(13)6-11(2)10(12)16/h4H,3,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).