2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H13FN2O4 — CID 154025774

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)C3CC=C(F)CC3C2=O)C(=O)N1
InChIInChI=1S/C13H13FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1,7-9H,2-5H2,(H,15,17,18)
InChIKeyNUYRHPSDYWFREG-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.04
Rot. Bonds1

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 154025774) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID154025774
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)C3CC=C(F)CC3C2=O)C(=O)N1
InChIInChI=1S/C13H13FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1,7-9H,2-5H2,(H,15,17,18)
InChIKeyNUYRHPSDYWFREG-UHFFFAOYSA-N
XLogP0.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.04
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,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

4-Cyclohexene-1,2-dicarboximide, N-(2,6-dioxo-3-piperidyl)-
CID 135298
N-cyclohexyl-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetamide
CID 2968496
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 3610461
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-pentan-3-ylacetamide
CID 4612203
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 155677796
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 163512365
3-(6-fluoro-7-methyl-3-oxo-3a,7a-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166683056
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
CID 167417357
2-(2,6-Dioxopiperidin-3-yl)-7-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 169634189
2-(2,6-Dioxopiperidin-3-yl)-4-fluoro-3a,7a-dihydroisoindole-1,3-dione
CID 172229235
2-(2,6-Dioxopiperidin-3-yl)-5,6-difluoro-3a,4-dihydroisoindole-1,3-dione
CID 176170051
2-(2,6-Dioxopiperidin-3-yl)-6-fluoro-3a,4-dihydroisoindole-1,3-dione
CID 176695473

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 154025774) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1CCC(N2C(=O)C3CC=C(F)CC3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NUYRHPSDYWFREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1,7-9H,2-5H2,(H,15,17,18).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 280.25 g/mol, XLogP of 0.04, 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,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 154025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).