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Molecule
Dinitolmide
CAS: 148-01-6 · C8H7N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148-01-6
- Molecular Formula
- C8H7N3O5
- Molecular Mass
- 225.16 g/mol
Identifiers
CAS Registry Number
148-01-6
SMILES
Cc1c(C(=N)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
ZEFNOZRLAWVAQF-UHFFFAOYSA-N
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)
Names and Synonyms
- Dinitolmide Synonym
- Benzamide, 2-methyl-3,5-dinitro- Synonym
- o-Toluamide, 3,5-dinitro- Synonym
- 2-Methyl-3,5-dinitrobenzamide Synonym
- 3,5-Dinitro-o-toluamide Synonym
- Zoalene Synonym
- Coccidine A Synonym
- Zoamix Synonym
- Coccidot Synonym
- Dinitolmide Synonym
- 3,5-Dinitro-2-methylbenzamide Synonym
- Salcostat Synonym
- Coccidin Synonym
- Dinitrotoluamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.16 g/mol | CAS Common Chemistry |
| 225.15999999999997 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 |
| 1.6948 | RDKit | |
| Molar Refractivity | 53.9453 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 225.038570324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 225.16 g/mol. Edit any field — others recompute live.
