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Molecule
4-Ethyl-2,3-Dioxo-1-Piperazinecarbonyl Chloride
CAS: 59703-00-3 · C7H9ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59703-00-3
- Molecular Formula
- C7H9ClN2O3
- Molecular Mass
- 204.61 g/mol
Identifiers
CAS Registry Number
59703-00-3
SMILES
CCN1CCN(C(=O)Cl)C(=O)C1=O
InChI Key
SXVBQOZRZIUHKU-UHFFFAOYSA-N
InChI
InChI=1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3
Names and Synonyms
- 4-Ethyl-2,3-Dioxo-1-Piperazinecarbonyl Chloride Synonym
- 1-Piperazinecarbonyl chloride, 4-ethyl-2,3-dioxo- Synonym
- 4-Ethyl-2,3-dioxo-1-piperazinecarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.61 g/mol | CAS Common Chemistry |
| 204.613 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)N1C(=O)C(=O)N(CC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXVBQOZRZIUHKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethyl-2,3-dioxo-1-piperazinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.690000000000005 Ų | RDKit |
| 57.69 Ų | RDKit | |
| 57.23 Ų | chempirical lib | |
| LogP | 0.03589999999999982 | RDKit |
| 0.0359 | RDKit | |
| Molar Refractivity | 45.216000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 204.030169828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 204.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O3.
