2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid

C11H8BrNO4 — CID 170349351

IUPAC2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CCC2=O)cc1Br
InChIInChI=1S/C11H8BrNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)
InChIKeyCWLMFNYTFZTRRB-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.80
Rot. Bonds2

About 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid

2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid (PubChem CID 170349351) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
PubChem CID170349351
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CCC2=O)cc1Br
InChIInChI=1S/C11H8BrNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)
InChIKeyCWLMFNYTFZTRRB-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid (CID 170349351) is 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)CCC2=O)cc1Br.
What is the InChIKey of 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The InChIKey is CWLMFNYTFZTRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid has a molecular weight of 298.09 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 170349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).