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Molecule
Dimetridazole
CAS: 551-92-8 · C5H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 551-92-8
- Molecular Formula
- C5H7N3O2
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
551-92-8
SMILES
Cc1ncc([N+](=O)[O-])n1C
InChI Key
IBXPYPUJPLLOIN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
Names and Synonyms
- Dimetridazole Common Name
- 1H-Imidazole, 1,2-dimethyl-5-nitro- Synonym
- Imidazole, 1,2-dimethyl-5-nitro- Synonym
- 1,2-Dimethyl-5-nitro-1H-imidazole Synonym
- 1,2-Dimethyl-5-nitroimidazole Synonym
- Dimetridazole Synonym
- Emtryl Synonym
- 5-Nitro-1,2-dimethylimidazole Synonym
- Emtrylvet Synonym
- Emtrymix Synonym
- Dimetridazol Synonym
- 8595RP Synonym
- Dimetronidazole Synonym
- NSC 226253 Synonym
- Dimetrizadole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 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 |
| 3 | 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 |
| 0.6367 | RDKit | |
| Molar Refractivity | 34.5994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 141.053826464 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 = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O2.
