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

C13H11FN2O4 — CID 135156643

IUPAC2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione
SMILESO=C1CCC(N2CC3=CC=C(F)C(=O)C3C2=O)C(=O)N1
InChIInChI=1S/C13H11FN2O4/c14-7-2-1-6-5-16(13(20)10(6)11(7)18)8-3-4-9(17)15-12(8)19/h1-2,8,10H,3-5H2,(H,15,17,19)
InChIKeyQIDNPUNRNHVEFN-UHFFFAOYSA-N
MW278.24 g/mol
LogP-0.39
Rot. Bonds1

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

2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione (PubChem CID 135156643) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione
PubChem CID135156643
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione
SMILESO=C1CCC(N2CC3=CC=C(F)C(=O)C3C2=O)C(=O)N1
InChIInChI=1S/C13H11FN2O4/c14-7-2-1-6-5-16(13(20)10(6)11(7)18)8-3-4-9(17)15-12(8)19/h1-2,8,10H,3-5H2,(H,15,17,19)
InChIKeyQIDNPUNRNHVEFN-UHFFFAOYSA-N
XLogP-0.39
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 ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione (CID 135156643) is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione is O=C1CCC(N2CC3=CC=C(F)C(=O)C3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione?
The InChIKey is QIDNPUNRNHVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-7-2-1-6-5-16(13(20)10(6)11(7)18)8-3-4-9(17)15-12(8)19/h1-2,8,10H,3-5H2,(H,15,17,19).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione?
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3,7a-dihydroisoindole-1,7-dione has a molecular weight of 278.24 g/mol, XLogP of -0.39, 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)-6-fluoro-3,7a-dihydroisoindole-1,7-dione is sourced from PubChem (CID 135156643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).