(3-bromo-2,5-dioxopyrrolidin-3-yl) acetate

C6H6BrNO4 — CID 19782836

IUPAC(3-bromo-2,5-dioxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1(Br)CC(=O)NC1=O
InChIInChI=1S/C6H6BrNO4/c1-3(9)12-6(7)2-4(10)8-5(6)11/h2H2,1H3,(H,8,10,11)
InChIKeyCWUNIOOQSXKWSF-UHFFFAOYSA-N
MW236.02 g/mol
LogP-0.31
Rot. Bonds1

About (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate

(3-bromo-2,5-dioxopyrrolidin-3-yl) acetate (PubChem CID 19782836) has the molecular formula C6H6BrNO4 and a molecular weight of 236.02 g/mol. Its IUPAC name is (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate.

Molecular Properties

Compound Name(3-bromo-2,5-dioxopyrrolidin-3-yl) acetate
PubChem CID19782836
Molecular FormulaC6H6BrNO4
Molecular Weight236.02 g/mol
Exact Mass234.95
IUPAC Name(3-bromo-2,5-dioxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1(Br)CC(=O)NC1=O
InChIInChI=1S/C6H6BrNO4/c1-3(9)12-6(7)2-4(10)8-5(6)11/h2H2,1H3,(H,8,10,11)
InChIKeyCWUNIOOQSXKWSF-UHFFFAOYSA-N
XLogP-0.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
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 (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate?
The IUPAC name of (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate (CID 19782836) is (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate.
What is the SMILES notation for (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate?
The canonical SMILES for (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate is CC(=O)OC1(Br)CC(=O)NC1=O.
What is the InChIKey of (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate?
The InChIKey is CWUNIOOQSXKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO4/c1-3(9)12-6(7)2-4(10)8-5(6)11/h2H2,1H3,(H,8,10,11).
What are the key properties of (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate?
(3-bromo-2,5-dioxopyrrolidin-3-yl) acetate has a molecular weight of 236.02 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,5-dioxopyrrolidin-3-yl) acetate is sourced from PubChem (CID 19782836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).