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

C9H9F3N2O4 — CID 77034724

IUPAC4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
SMILESCC1(C(F)(F)F)NC(=O)N(CC=CC(=O)O)C1=O
InChIInChI=1S/C9H9F3N2O4/c1-8(9(10,11)12)6(17)14(7(18)13-8)4-2-3-5(15)16/h2-3H,4H2,1H3,(H,13,18)(H,15,16)
InChIKeyRJPOWPIIPFALNX-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.50
Rot. Bonds3

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

4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid (PubChem CID 77034724) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
PubChem CID77034724
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid
SMILESCC1(C(F)(F)F)NC(=O)N(CC=CC(=O)O)C1=O
InChIInChI=1S/C9H9F3N2O4/c1-8(9(10,11)12)6(17)14(7(18)13-8)4-2-3-5(15)16/h2-3H,4H2,1H3,(H,13,18)(H,15,16)
InChIKeyRJPOWPIIPFALNX-UHFFFAOYSA-N
XLogP0.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.50
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 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
The IUPAC name of 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid (CID 77034724) is 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid is CC1(C(F)(F)F)NC(=O)N(CC=CC(=O)O)C1=O.
What is the InChIKey of 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
The InChIKey is RJPOWPIIPFALNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-8(9(10,11)12)6(17)14(7(18)13-8)4-2-3-5(15)16/h2-3H,4H2,1H3,(H,13,18)(H,15,16).
What are the key properties of 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid?
4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid has a molecular weight of 266.17 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77034724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).