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4-Ethyl-2,3-Dioxo-1-Piperazinecarbonyl Chloride
CAS: 59703-00-3 | C7H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59703-00-3
Molecular Formula:
C7H9ClN2O3
Molecular Mass:
204.61 g/mol
Names and Synonyms:
4-Ethyl-2,3-Dioxo-1-Piperazinecarbonyl Chloride
1-Piperazinecarbonyl chloride, 4-ethyl-2,3-dioxo-
4-Ethyl-2,3-dioxo-1-piperazinecarbonyl chloride
Identifiers:
SMILES:
CCN1CCN(C(=O)Cl)C(=O)C1=O
InChI:
InChI=1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.61 g/mol | CAS Common Chemistry |
| 204.613 g/mol | RDKit | |
| 204.030169828 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 |
| LogP | 0.03589999999999982 | RDKit |
| Molar Refractivity | 45.216000000000015 | RDKit |
