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

C13H8BrFN2O4 — CID 162422175

IUPAC5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(Br)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H8BrFN2O4/c14-7-3-5-6(4-8(7)15)13(21)17(12(5)20)9-1-2-10(18)16-11(9)19/h3-4,9H,1-2H2,(H,16,18,19)
InChIKeyYIDMXKLYNAEIDJ-UHFFFAOYSA-N
MW355.12 g/mol
LogP0.99
Rot. Bonds1

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

5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 162422175) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID162422175
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(Br)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H8BrFN2O4/c14-7-3-5-6(4-8(7)15)13(21)17(12(5)20)9-1-2-10(18)16-11(9)19/h3-4,9H,1-2H2,(H,16,18,19)
InChIKeyYIDMXKLYNAEIDJ-UHFFFAOYSA-N
XLogP0.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 50.99
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 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 162422175) is 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(Br)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is YIDMXKLYNAEIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-7-3-5-6(4-8(7)15)13(21)17(12(5)20)9-1-2-10(18)16-11(9)19/h3-4,9H,1-2H2,(H,16,18,19).
What are the key properties of 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 355.12 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 162422175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).