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Dimetridazole
CAS: 551-92-8 | C5H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
551-92-8
Molecular Formula:
C5H7N3O2
Molecular Weight:
141.13 g/mol
Names and Synonyms:
Dimetridazole
Dimetrizadole
NSC 226253
Dimetronidazole
8595RP
Dimetridazol
Emtrymix
Emtrylvet
5-Nitro-1,2-dimethylimidazole
Emtryl
Dimetridazole
1,2-Dimethyl-5-nitroimidazole
1,2-Dimethyl-5-nitro-1H-imidazole
Imidazole, 1,2-dimethyl-5-nitro-
1H-Imidazole, 1,2-dimethyl-5-nitro-
Identifiers:
SMILES:
Cc1ncc([N+](=O)[O-])n1C
InChI:
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.053826464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.96 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.63672 | RDKit |
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CN=C(N1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IBXPYPUJPLLOIN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138.5 °C None | Legacy Database |
| cas-name | Dimetridazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.5994 | RDKit |
