1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione

C12H11BrFNO3 — CID 99824963

IUPAC1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCOc1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO3/c13-8-5-9(14)7-10(6-8)18-4-3-15-11(16)1-2-12(15)17/h5-7H,1-4H2
InChIKeyHRPWUMHAOSGDBY-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.12
Rot. Bonds4

About 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione

1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione (PubChem CID 99824963) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione
PubChem CID99824963
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCOc1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO3/c13-8-5-9(14)7-10(6-8)18-4-3-15-11(16)1-2-12(15)17/h5-7H,1-4H2
InChIKeyHRPWUMHAOSGDBY-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
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 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione (CID 99824963) is 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCOc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione?
The InChIKey is HRPWUMHAOSGDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-8-5-9(14)7-10(6-8)18-4-3-15-11(16)1-2-12(15)17/h5-7H,1-4H2.
What are the key properties of 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione?
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione has a molecular weight of 316.13 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 99824963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).