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2,5-Diketopiperazine
CAS: 106-57-0 | C4H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-57-0
Molecular Formula:
C4H6N2O2
Molecular Weight:
114.104 g/mol
Names and Synonyms:
2,5-Diketopiperazine
2,5-Piperazinedione
Glycine, N-glycyl-, cyclic peptide
Cyclo(glycylglycyl)
Cyclodiglycine
Diketopiperazine
Cyclo(Gly-Gly)
Glycine, bimol. cyclic peptide
NSC 26345
Glycine cyclic dimer
Cycloglycylglycine
α,γ-Diacipiperazine
Diglycolyl diamide
2,5-Diketopiperazine
2,5-Dioxopiperazine
Glycylglycine lactam
Identifiers:
SMILES:
OC1=NCC(O)=NC1
InChI:
InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,5-Diketopiperazine None | Legacy Database |
| cas-canonical-smile | O=C1NCC(=O)NC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=BXRNXXXXHLBUKK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 312 °C (decomp) None | Legacy Database |
| cas-name | 2,5-Piperazinedione None | Legacy Database |
| wikipedia-name | 2,5-Diketopiperazine None | Legacy Database |
| LogP | -0.08700000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.104 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.861599999999992 | RDKit |
