2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione

C13H11FN2O4 — CID 167417357

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)C3C=CC(F)=CC3C2=O)C(=O)N1
InChIInChI=1S/C13H11FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,7-9H,3-4H2,(H,15,17,18)
InChIKeyABSGYZYQGWQESC-UHFFFAOYSA-N
MW278.24 g/mol
LogP-0.18
Rot. Bonds1

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 167417357) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
PubChem CID167417357
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)C3C=CC(F)=CC3C2=O)C(=O)N1
InChIInChI=1S/C13H11FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,7-9H,3-4H2,(H,15,17,18)
InChIKeyABSGYZYQGWQESC-UHFFFAOYSA-N
XLogP-0.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione with MolForge

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Related Compounds

4-Cyclohexene-1,2-dicarboximide, N-(2,6-dioxo-3-piperidyl)-
CID 135298
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-5,6-dihydroisoindole-1,3-dione
CID 134581950
2-(2,6-Dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione
CID 135156643
3-fluoro-3-(3-oxo-7,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 141245440
2-(3-Fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
CID 141245441
3-[(3Z,4E)-3-(1-fluoroethylidene)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]piperidine-2,6-dione
CID 142616400
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-5,6-dihydroisoindole-1,3-dione
CID 145407549
2-(2,6-Dioxopiperidin-3-yl)-7-fluoro-4,5-dihydroisoindole-1,3-dione
CID 147507530
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 154025774
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 155677796
3-[(3Z)-3-(1-fluoroprop-2-enylidene)-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 155751620
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione
CID 163428703

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione (CID 167417357) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione is O=C1CCC(N2C(=O)C3C=CC(F)=CC3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is ABSGYZYQGWQESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,7-9H,3-4H2,(H,15,17,18).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 278.24 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 167417357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).