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Molecule
2,5-Diketopiperazine
CAS: 106-57-0 · C4H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-57-0
- Molecular Formula
- C4H6N2O2
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
106-57-0
SMILES
OC1=NCC(O)=NC1
InChI Key
BXRNXXXXHLBUKK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
Names and Synonyms
- 2,5-Diketopiperazine Synonym
- 2,5-Piperazinedione Synonym
- Glycine, N-glycyl-, cyclic peptide Synonym
- Cyclo(glycylglycyl) Synonym
- Cyclodiglycine Synonym
- Diketopiperazine Synonym
- Cyclo(Gly-Gly) Synonym
- Glycine, bimol. cyclic peptide Synonym
- NSC 26345 Synonym
- Glycine cyclic dimer Synonym
- Cycloglycylglycine Synonym
- α,γ-Diacipiperazine Synonym
- Diglycolyl diamide Synonym
- 2,5-Diketopiperazine Synonym
- 2,5-Dioxopiperazine Synonym
- Glycylglycine lactam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,5-Diketopiperazine | CAS Common Chemistry |
| Canonical SMILES | O=C1NCC(=O)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=BXRNXXXXHLBUKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 312 °C (decomp) | CAS Common Chemistry |
| Name | 2,5-Piperazinedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | -0.08700000000000002 | RDKit |
| -0.087 | RDKit | |
| Molar Refractivity | 29.861599999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2.
