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Cymoxanil
CAS: 57966-95-7 | C7H10N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57966-95-7
Molecular Formula:
C7H10N4O3
Molecular Mass:
198.18 g/mol
Names and Synonyms:
Cymoxanil
Acetamide, 2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)-
2-Cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide
2-Cyano-N-ethylcarbamoyl-2-methoxyiminoacetamide
DPX 3217
Curzate
DPX 3217M
Cymoxanil
Tosca MZ
Casparytin
Identifiers:
SMILES:
CCN=C(O)N=C(O)C(C#N)=NOC
InChI:
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
Density
1.31 g/cm³
CAS Common Chemistry
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 | 198.18 g/mol | CAS Common Chemistry |
| 198.182 g/mol | RDKit | |
| 198.07529018 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC(=NOC)C(=O)NC(=O)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XERJKGMBORTKEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | Cymoxanil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.56 Ų | RDKit |
| LogP | 0.40278 | RDKit |
| Molar Refractivity | 50.72560000000001 | RDKit |
