3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid

C11H6FNO4 — CID 151314115

IUPAC3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H6FNO4/c12-7-3-6(11(16)17)4-8(5-7)13-9(14)1-2-10(13)15/h1-5H,(H,16,17)
InChIKeyOFBAWJGXVXCORJ-UHFFFAOYSA-N
MW235.17 g/mol
LogP0.95
Rot. Bonds2

About 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid

3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid (PubChem CID 151314115) has the molecular formula C11H6FNO4 and a molecular weight of 235.17 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid
PubChem CID151314115
Molecular FormulaC11H6FNO4
Molecular Weight235.17 g/mol
Exact Mass235.03
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H6FNO4/c12-7-3-6(11(16)17)4-8(5-7)13-9(14)1-2-10(13)15/h1-5H,(H,16,17)
InChIKeyOFBAWJGXVXCORJ-UHFFFAOYSA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 50.95
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 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid (CID 151314115) is 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid?
The InChIKey is OFBAWJGXVXCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FNO4/c12-7-3-6(11(16)17)4-8(5-7)13-9(14)1-2-10(13)15/h1-5H,(H,16,17).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid?
3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid has a molecular weight of 235.17 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 151314115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).