2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate

C11H5BrNO4- — CID 167333297

IUPAC2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1Br
InChIInChI=1S/C11H6BrNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)/p-1
InChIKeyKZECEDOSEGPZKS-UHFFFAOYSA-M
MW295.07 g/mol
LogP0.24
Rot. Bonds2

About 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate

2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 167333297) has the molecular formula C11H5BrNO4- and a molecular weight of 295.07 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID167333297
Molecular FormulaC11H5BrNO4-
Molecular Weight295.07 g/mol
Exact Mass293.94
IUPAC Name2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1Br
InChIInChI=1S/C11H6BrNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)/p-1
InChIKeyKZECEDOSEGPZKS-UHFFFAOYSA-M
XLogP0.24
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.07
LogP ≤ 50.24
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-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate (CID 167333297) is 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate is O=C([O-])c1ccc(N2C(=O)C=CC2=O)cc1Br.
What is the InChIKey of 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is KZECEDOSEGPZKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6BrNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)/p-1.
What are the key properties of 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate?
2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 295.07 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 167333297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).