(3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione

C12H9BrFNO2 — CID 82973794

IUPAC(3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione
SMILESC/C(=C1/CC(=O)NC1=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H9BrFNO2/c1-6(9-5-11(16)15-12(9)17)8-3-2-7(13)4-10(8)14/h2-4H,5H2,1H3,(H,15,16,17)/b9-6+
InChIKeyWJIQNSZHPXWPJM-RMKNXTFCSA-N
MW298.11 g/mol
LogP2.41
Rot. Bonds1

About (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione

(3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione (PubChem CID 82973794) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione
PubChem CID82973794
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name(3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione
SMILESC/C(=C1/CC(=O)NC1=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H9BrFNO2/c1-6(9-5-11(16)15-12(9)17)8-3-2-7(13)4-10(8)14/h2-4H,5H2,1H3,(H,15,16,17)/b9-6+
InChIKeyWJIQNSZHPXWPJM-RMKNXTFCSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione 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 (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione (CID 82973794) is (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione is C/C(=C1/CC(=O)NC1=O)c1ccc(Br)cc1F.
What is the InChIKey of (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
The InChIKey is WJIQNSZHPXWPJM-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c1-6(9-5-11(16)15-12(9)17)8-3-2-7(13)4-10(8)14/h2-4H,5H2,1H3,(H,15,16,17)/b9-6+.
What are the key properties of (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
(3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione has a molecular weight of 298.11 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(4-bromo-2-fluorophenyl)ethylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 82973794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).