Back to Search
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 Mass:
141.13 g/mol
Names and Synonyms:
Dimetridazole
1H-Imidazole, 1,2-dimethyl-5-nitro-
Imidazole, 1,2-dimethyl-5-nitro-
1,2-Dimethyl-5-nitro-1H-imidazole
1,2-Dimethyl-5-nitroimidazole
Dimetridazole
Emtryl
5-Nitro-1,2-dimethylimidazole
Emtrylvet
Emtrymix
Dimetridazol
8595RP
Dimetronidazole
NSC 226253
Dimetrizadole
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
Key Properties
Melting Point
138.5 °C
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 | 141.13 g/mol | CAS Common Chemistry |
| 141.053826464 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBXPYPUJPLLOIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5 °C | CAS Common Chemistry |
| Name | Dimetridazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.96 Ų | RDKit |
| LogP | 0.63672 | RDKit |
| Molar Refractivity | 34.5994 | RDKit |
