2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione

C13H9FN2O4 — CID 70876201

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H9FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4H2,(H,15,17,18)
InChIKeyMPQLCQKBYRSPNA-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.23
Rot. Bonds1

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione (PubChem CID 70876201) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
PubChem CID70876201
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H9FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4H2,(H,15,17,18)
InChIKeyMPQLCQKBYRSPNA-UHFFFAOYSA-N
XLogP0.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione (CID 70876201) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
The InChIKey is MPQLCQKBYRSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4H2,(H,15,17,18).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione has a molecular weight of 276.22 g/mol, XLogP of 0.23, 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-fluoroisoindole-1,3-dione is sourced from PubChem (CID 70876201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).