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

C8H8N2O5 — CID 62344494

IUPAC(E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCN1C(=O)C(=O)N(C/C=C/C(=O)O)C1=O
InChIInChI=1S/C8H8N2O5/c1-9-6(13)7(14)10(8(9)15)4-2-3-5(11)12/h2-3H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyNISJROROLBBAKA-NSCUHMNNSA-N
MW212.16 g/mol
LogP-0.95
Rot. Bonds3

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

(E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 62344494) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID62344494
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name(E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCN1C(=O)C(=O)N(C/C=C/C(=O)O)C1=O
InChIInChI=1S/C8H8N2O5/c1-9-6(13)7(14)10(8(9)15)4-2-3-5(11)12/h2-3H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyNISJROROLBBAKA-NSCUHMNNSA-N
XLogP-0.95
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid (CID 62344494) is (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid is CN1C(=O)C(=O)N(C/C=C/C(=O)O)C1=O.
What is the InChIKey of (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is NISJROROLBBAKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-9-6(13)7(14)10(8(9)15)4-2-3-5(11)12/h2-3H,4H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
(E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 212.16 g/mol, XLogP of -0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 62344494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).