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Molecule
3,5-Dinitrobenzamide
CAS: 121-81-3 · C7H5N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-81-3
- Molecular Formula
- C7H5N3O5
- Molecular Mass
- 211.13 g/mol
Identifiers
CAS Registry Number
121-81-3
SMILES
N=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
UUKWKUSGGZNXGA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)
Names and Synonyms
- 3,5-Dinitrobenzamide Synonym
- Benzamide, 3,5-dinitro- Synonym
- 3,5-Dinitrobenzamide Synonym
- Nitromide Synonym
- Unistat Synonym
- Tristat Synonym
- NSC 60719 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.13 g/mol | CAS Common Chemistry |
| 211.13299999999998 g/mol | RDKit | |
| 211.133 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UUKWKUSGGZNXGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.3863699999999999 | RDKit |
| 1.3864 | RDKit | |
| Molar Refractivity | 49.2083 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.02292026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 211.13 g/mol. Edit any field — others recompute live.
