4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C13H9BrN2O4 — CID 131999631

IUPAC4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C13H9BrN2O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5H2,(H,15,17,18)
InChIKeyNUICQRZENMKDBW-UHFFFAOYSA-N
MW337.13 g/mol
LogP0.85
Rot. Bonds1

About 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 131999631) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID131999631
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Name4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C13H9BrN2O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5H2,(H,15,17,18)
InChIKeyNUICQRZENMKDBW-UHFFFAOYSA-N
XLogP0.85
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 50.85
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 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 131999631) is 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1.
What is the InChIKey of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NUICQRZENMKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5H2,(H,15,17,18).
What are the key properties of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 337.13 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 131999631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).