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Molecule
Cymoxanil
CAS: 57966-95-7 · C7H10N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57966-95-7
- Molecular Formula
- C7H10N4O3
- Molecular Mass
- 198.18 g/mol
Identifiers
CAS Registry Number
57966-95-7
SMILES
CCN=C(O)N=C(O)C(C#N)=NOC
InChI Key
XERJKGMBORTKEO-UHFFFAOYSA-N
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)
Names and Synonyms
- Cymoxanil Common Name
- Acetamide, 2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)- Synonym
- 2-Cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide Synonym
- 2-Cyano-N-ethylcarbamoyl-2-methoxyiminoacetamide Synonym
- DPX 3217 Synonym
- Curzate Synonym
- DPX 3217M Synonym
- Cymoxanil Synonym
- Tosca MZ Synonym
- Casparytin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.182 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 @ 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 |
| 0.4028 | RDKit | |
| Molar Refractivity | 50.72560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 198.07529018 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 = 198.18 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N4O3.
