3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid

C10H11F3N2O4 — CID 77034751

IUPAC3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C10H11F3N2O4/c1-5(3-6(16)17)4-15-7(18)9(2,10(11,12)13)14-8(15)19/h3H,4H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyPBZKDRIZPIKKAG-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.89
Rot. Bonds3

About 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid

3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid (PubChem CID 77034751) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
PubChem CID77034751
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C10H11F3N2O4/c1-5(3-6(16)17)4-15-7(18)9(2,10(11,12)13)14-8(15)19/h3H,4H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyPBZKDRIZPIKKAG-UHFFFAOYSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
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 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid (CID 77034751) is 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid is CC(=CC(=O)O)CN1C(=O)NC(C)(C(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
The InChIKey is PBZKDRIZPIKKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-5(3-6(16)17)4-15-7(18)9(2,10(11,12)13)14-8(15)19/h3H,4H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid has a molecular weight of 280.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77034751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).