(2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate

C11H8BrNO4 — CID 3091442

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccccc1Br
InChIInChI=1S/C11H8BrNO4/c12-8-4-2-1-3-7(8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2
InChIKeyHSBHPHATUCZNIU-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.67
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate

(2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate (PubChem CID 3091442) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate
PubChem CID3091442
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccccc1Br
InChIInChI=1S/C11H8BrNO4/c12-8-4-2-1-3-7(8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2
InChIKeyHSBHPHATUCZNIU-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate (CID 3091442) is (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate is O=C(ON1C(=O)CCC1=O)c1ccccc1Br.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate?
The InChIKey is HSBHPHATUCZNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-8-4-2-1-3-7(8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate?
(2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate has a molecular weight of 298.09 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-bromobenzoate is sourced from PubChem (CID 3091442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).