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Molecule
1-Ethyl-2,3-Piperazinedione
CAS: 59702-31-7 · C6H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59702-31-7
- Molecular Formula
- C6H10N2O2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
59702-31-7
SMILES
CCN1CCNC(=O)C1=O
InChI Key
ZBEKOEYCWKIMGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O2/c1-2-8-4-3-7-5(9)6(8)10/h2-4H2,1H3,(H,7,9)
Names and Synonyms
- 1-Ethyl-2,3-Piperazinedione Synonym
- 2,3-Piperazinedione, 1-ethyl- Synonym
- 1-Ethyl-2,3-piperazinedione Synonym
- 1-Ethyl-2,3-dioxopiperazine Synonym
- T 1982C Synonym
- N-Ethylpiperazine-2,3-dione Synonym
- N-Ethyl-2,3-dioxopiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.158 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCN(C1=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2/c1-2-8-4-3-7-5(9)6(8)10/h2-4H2,1H3,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBEKOEYCWKIMGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-145 °C | CAS Common Chemistry |
| Name | 1-Ethyl-2,3-piperazinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.410000000000004 Ų | RDKit |
| 49.41 Ų | RDKit | |
| 49.18 Ų | chempirical lib | |
| LogP | -1.0353 | RDKit |
| Molar Refractivity | 35.26369999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 142.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O2.
