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Dinitolmide
CAS: 148-01-6 | C8H7N3O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
148-01-6
Molecular Formula:
C8H7N3O5
Molecular Mass:
225.16 g/mol
Names and Synonyms:
Dinitolmide
Benzamide, 2-methyl-3,5-dinitro-
o-Toluamide, 3,5-dinitro-
2-Methyl-3,5-dinitrobenzamide
3,5-Dinitro-o-toluamide
Zoalene
Coccidine A
Zoamix
Coccidot
Dinitolmide
3,5-Dinitro-2-methylbenzamide
Salcostat
Coccidin
Dinitrotoluamide
Identifiers:
SMILES:
Cc1c(C(=N)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
Key Properties
Melting Point
181 °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 | 225.16 g/mol | CAS Common Chemistry |
| 225.15999999999997 g/mol | RDKit | |
| 225.038570324 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dinitolmide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=C(C=C(C1C)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEFNOZRLAWVAQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Dinitolmide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.36 Ų | RDKit |
| LogP | 1.6947899999999998 | RDKit |
| Molar Refractivity | 53.9453 | RDKit |
