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

C13H12FNO4 — CID 103499583

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
SMILESCC1C(=O)N(c2ccc(F)cc2C(=O)O)C(=O)C1C
InChIInChI=1S/C13H12FNO4/c1-6-7(2)12(17)15(11(6)16)10-4-3-8(14)5-9(10)13(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyVQXZOAPZEFLXFE-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.67
Rot. Bonds2

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

2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid (PubChem CID 103499583) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
PubChem CID103499583
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
SMILESCC1C(=O)N(c2ccc(F)cc2C(=O)O)C(=O)C1C
InChIInChI=1S/C13H12FNO4/c1-6-7(2)12(17)15(11(6)16)10-4-3-8(14)5-9(10)13(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyVQXZOAPZEFLXFE-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.67
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

5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 103499598
1-(2-amino-4-fluorophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103499448
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593911
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812
5-fluoro-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535830
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid (CID 103499583) is 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid is CC1C(=O)N(c2ccc(F)cc2C(=O)O)C(=O)C1C.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid?
The InChIKey is VQXZOAPZEFLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-6-7(2)12(17)15(11(6)16)10-4-3-8(14)5-9(10)13(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid?
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 103499583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).