1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione

C13H14BrNO3 — CID 94720437

IUPAC1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c14-10-2-4-11(5-3-10)18-9-1-8-15-12(16)6-7-13(15)17/h2-5H,1,6-9H2
InChIKeyXGPSROKLRHWEOH-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.37
Rot. Bonds5

About 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione

1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione (PubChem CID 94720437) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione
PubChem CID94720437
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c14-10-2-4-11(5-3-10)18-9-1-8-15-12(16)6-7-13(15)17/h2-5H,1,6-9H2
InChIKeyXGPSROKLRHWEOH-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenoxy)ethyl]morpholine-3,5-dione
CID 54970412
1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
CID 66062841
4-[3-(4-bromophenoxy)propyl]morpholin-3-one
CID 86698692
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione
CID 99824963
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180667
4-[2-(4-bromophenoxy)ethyl]-1-methylpiperazin-2-one
CID 64694771
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione
CID 43447525
1-[2-(4-bromophenoxy)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652330
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione (CID 94720437) is 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCOc1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione?
The InChIKey is XGPSROKLRHWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-2-4-11(5-3-10)18-9-1-8-15-12(16)6-7-13(15)17/h2-5H,1,6-9H2.
What are the key properties of 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione?
1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione has a molecular weight of 312.16 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 94720437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).