1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione

C12H13BrN2O3 — CID 66062841

IUPAC1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1CCOc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O3/c13-9-1-3-10(4-2-9)18-6-5-15-11(16)7-14-8-12(15)17/h1-4,14H,5-8H2
InChIKeyHGTRLMIWQDOVNT-UHFFFAOYSA-N
MW313.15 g/mol
LogP0.79
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione

1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione (PubChem CID 66062841) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
PubChem CID66062841
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
SMILESO=C1CNCC(=O)N1CCOc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O3/c13-9-1-3-10(4-2-9)18-6-5-15-11(16)7-14-8-12(15)17/h1-4,14H,5-8H2
InChIKeyHGTRLMIWQDOVNT-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenoxyethyl)piperazine-2,6-dione
CID 66062056
1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione
CID 94720437
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180667
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
1-[2-(4-bromophenoxy)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652330
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
3-[2-(4-bromophenoxy)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421484
4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
CID 62898000
4-[2-(4-bromophenoxy)ethyl]-1-methylpiperazin-2-one
CID 64694771
1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one
CID 63101038
1-[2-(2-ethoxyphenoxy)ethyl]piperazine-2,6-dione
CID 66061863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione (CID 66062841) is 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione is O=C1CNCC(=O)N1CCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione?
The InChIKey is HGTRLMIWQDOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-1-3-10(4-2-9)18-6-5-15-11(16)7-14-8-12(15)17/h1-4,14H,5-8H2.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione?
1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione has a molecular weight of 313.15 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione is sourced from PubChem (CID 66062841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).