1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione

C8H5BrN2O4 — CID 67017967

IUPAC1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1N1C(=O)CC(Br)C1=O
InChIInChI=1S/C8H5BrN2O4/c9-4-3-7(14)11(8(4)15)10-5(12)1-2-6(10)13/h1-2,4H,3H2
InChIKeyDXZMSWLZNLGLHK-UHFFFAOYSA-N
MW273.04 g/mol
LogP-0.65
Rot. Bonds1

About 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione

1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione (PubChem CID 67017967) has the molecular formula C8H5BrN2O4 and a molecular weight of 273.04 g/mol. Its IUPAC name is 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
PubChem CID67017967
Molecular FormulaC8H5BrN2O4
Molecular Weight273.04 g/mol
Exact Mass271.94
IUPAC Name1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1N1C(=O)CC(Br)C1=O
InChIInChI=1S/C8H5BrN2O4/c9-4-3-7(14)11(8(4)15)10-5(12)1-2-6(10)13/h1-2,4H,3H2
InChIKeyDXZMSWLZNLGLHK-UHFFFAOYSA-N
XLogP-0.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione (CID 67017967) is 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1N1C(=O)CC(Br)C1=O.
What is the InChIKey of 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
The InChIKey is DXZMSWLZNLGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O4/c9-4-3-7(14)11(8(4)15)10-5(12)1-2-6(10)13/h1-2,4H,3H2.
What are the key properties of 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione has a molecular weight of 273.04 g/mol, XLogP of -0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67017967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).