2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

C14H12BrNO4 — CID 141181305

IUPAC2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESCCC(Br)(C(=O)O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12BrNO4/c1-2-14(15,13(19)20)9-3-5-10(6-4-9)16-11(17)7-8-12(16)18/h3-8H,2H2,1H3,(H,19,20)
InChIKeyWIONVYLERQBLHL-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.20
Rot. Bonds4

About 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (PubChem CID 141181305) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
PubChem CID141181305
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESCCC(Br)(C(=O)O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12BrNO4/c1-2-14(15,13(19)20)9-3-5-10(6-4-9)16-11(17)7-8-12(16)18/h3-8H,2H2,1H3,(H,19,20)
InChIKeyWIONVYLERQBLHL-UHFFFAOYSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The IUPAC name of 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (CID 141181305) is 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is CCC(Br)(C(=O)O)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The InChIKey is WIONVYLERQBLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-2-14(15,13(19)20)9-3-5-10(6-4-9)16-11(17)7-8-12(16)18/h3-8H,2H2,1H3,(H,19,20).
What are the key properties of 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid has a molecular weight of 338.16 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 141181305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).