5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid

C13H11F2NO4 — CID 103499598

IUPAC5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
SMILESCC1C(=O)N(c2cc(C(=O)O)c(F)cc2F)C(=O)C1C
InChIInChI=1S/C13H11F2NO4/c1-5-6(2)12(18)16(11(5)17)10-3-7(13(19)20)8(14)4-9(10)15/h3-6H,1-2H3,(H,19,20)
InChIKeyGXRGHIMCSKMVDE-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.81
Rot. Bonds2

About 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid

5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid (PubChem CID 103499598) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
PubChem CID103499598
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
SMILESCC1C(=O)N(c2cc(C(=O)O)c(F)cc2F)C(=O)C1C
InChIInChI=1S/C13H11F2NO4/c1-5-6(2)12(18)16(11(5)17)10-3-7(13(19)20)8(14)4-9(10)15/h3-6H,1-2H3,(H,19,20)
InChIKeyGXRGHIMCSKMVDE-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid (CID 103499598) is 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid is CC1C(=O)N(c2cc(C(=O)O)c(F)cc2F)C(=O)C1C.
What is the InChIKey of 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid?
The InChIKey is GXRGHIMCSKMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-5-6(2)12(18)16(11(5)17)10-3-7(13(19)20)8(14)4-9(10)15/h3-6H,1-2H3,(H,19,20).
What are the key properties of 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid?
5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 103499598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).