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

C12H9BrFNO2 — CID 77040128

IUPAC3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione
SMILESCC(=C1CC(=O)NC1=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFNO2/c1-6(8-5-11(16)15-12(8)17)7-2-3-10(14)9(13)4-7/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyQZLPWGLMKRVQIX-UHFFFAOYSA-N
MW298.11 g/mol
LogP2.41
Rot. Bonds1

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

3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione (PubChem CID 77040128) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione
PubChem CID77040128
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione
SMILESCC(=C1CC(=O)NC1=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFNO2/c1-6(8-5-11(16)15-12(8)17)7-2-3-10(14)9(13)4-7/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyQZLPWGLMKRVQIX-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione (CID 77040128) is 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione is CC(=C1CC(=O)NC1=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
The InChIKey is QZLPWGLMKRVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c1-6(8-5-11(16)15-12(8)17)7-2-3-10(14)9(13)4-7/h2-4H,5H2,1H3,(H,15,16,17).
What are the key properties of 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione?
3-[1-(3-bromo-4-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 3-[1-(3-bromo-4-fluorophenyl)ethylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77040128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).