1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione

C13H14N2O3 — CID 117367551

IUPAC1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione
SMILESCC(=O)Cc1ccc(N2CC(=O)NCC2=O)cc1
InChIInChI=1S/C13H14N2O3/c1-9(16)6-10-2-4-11(5-3-10)15-8-12(17)14-7-13(15)18/h2-5H,6-8H2,1H3,(H,14,17)
InChIKeyGROOXPCMIJEKRB-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.28
Rot. Bonds3

About 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione

1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione (PubChem CID 117367551) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione
PubChem CID117367551
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione
SMILESCC(=O)Cc1ccc(N2CC(=O)NCC2=O)cc1
InChIInChI=1S/C13H14N2O3/c1-9(16)6-10-2-4-11(5-3-10)15-8-12(17)14-7-13(15)18/h2-5H,6-8H2,1H3,(H,14,17)
InChIKeyGROOXPCMIJEKRB-UHFFFAOYSA-N
XLogP0.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione?
The IUPAC name of 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione (CID 117367551) is 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione?
The canonical SMILES for 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione is CC(=O)Cc1ccc(N2CC(=O)NCC2=O)cc1.
What is the InChIKey of 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione?
The InChIKey is GROOXPCMIJEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)6-10-2-4-11(5-3-10)15-8-12(17)14-7-13(15)18/h2-5H,6-8H2,1H3,(H,14,17).
What are the key properties of 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione?
1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione has a molecular weight of 246.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopropyl)phenyl]piperazine-2,5-dione is sourced from PubChem (CID 117367551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).