2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid

C13H10F3NO4 — CID 79530261

IUPAC2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid
SMILESCC1CC(=O)N(c2cc(C(F)(F)F)ccc2C(=O)O)C1=O
InChIInChI=1S/C13H10F3NO4/c1-6-4-10(18)17(11(6)19)9-5-7(13(14,15)16)2-3-8(9)12(20)21/h2-3,5-6H,4H2,1H3,(H,20,21)
InChIKeyLJWQXFSSSSUEAE-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.30
Rot. Bonds2

About 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 79530261) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID79530261
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid
SMILESCC1CC(=O)N(c2cc(C(F)(F)F)ccc2C(=O)O)C1=O
InChIInChI=1S/C13H10F3NO4/c1-6-4-10(18)17(11(6)19)9-5-7(13(14,15)16)2-3-8(9)12(20)21/h2-3,5-6H,4H2,1H3,(H,20,21)
InChIKeyLJWQXFSSSSUEAE-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 2-((acetylmethyl)amino)-
CID 793024
3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 692331
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926
2-(2,2,2-Trifluoroacetamido)benzoic acid
CID 256921
(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 711394
2-[(2,2,3,3,4,4,4-Heptafluorobutanoyl)amino]benzoic acid
CID 1920027
N-Methylmefenamic acid
CID 214105
2-(Isobutyrylamino)benzoic acid
CID 880187
2-(2-oxopyrrolidin-1-yl)benzoic Acid
CID 7130676
4-Methyl-3-(2-oxoazetidin-1-yl)benzoic acid
CID 13400034
4-[2,5-Bis(methoxycarbonyl)anilino]-4-oxobutanoic acid
CID 868621
Cyto9A10
CID 2732859

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid (CID 79530261) is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid is CC1CC(=O)N(c2cc(C(F)(F)F)ccc2C(=O)O)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is LJWQXFSSSSUEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-6-4-10(18)17(11(6)19)9-5-7(13(14,15)16)2-3-8(9)12(20)21/h2-3,5-6H,4H2,1H3,(H,20,21).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid?
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 301.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79530261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).