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

C9H10N2O5 — CID 77074364

IUPAC2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C9H10N2O5/c1-5(8(14)15)3-4-11-7(13)6(12)10(2)9(11)16/h3H,4H2,1-2H3,(H,14,15)
InChIKeyQMTFUAQMDFRCED-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.56
Rot. Bonds3

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

2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 77074364) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID77074364
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C9H10N2O5/c1-5(8(14)15)3-4-11-7(13)6(12)10(2)9(11)16/h3H,4H2,1-2H3,(H,14,15)
InChIKeyQMTFUAQMDFRCED-UHFFFAOYSA-N
XLogP-0.56
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.56
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 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid (CID 77074364) is 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid is CC(=CCN1C(=O)C(=O)N(C)C1=O)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is QMTFUAQMDFRCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-5(8(14)15)3-4-11-7(13)6(12)10(2)9(11)16/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid?
2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 226.19 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77074364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).