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Molecule
3,5-Dinitrosalicylaldehyde
CAS: 2460-59-5 · C7H4N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2460-59-5
- Molecular Formula
- C7H4N2O6
- Molecular Mass
- 212.12 g/mol
Identifiers
CAS Registry Number
2460-59-5
SMILES
O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI Key
FLJXIBHYDIMYRS-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H
Names and Synonyms
- 3,5-Dinitrosalicylaldehyde Synonym
- Benzaldehyde, 2-hydroxy-3,5-dinitro- Synonym
- Salicylaldehyde, 3,5-dinitro- Synonym
- 2-Hydroxy-3,5-dinitrobenzaldehyde Synonym
- 3,5-Dinitrosalicylaldehyde Synonym
- 3,5-Dinitro-2-hydroxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.12 g/mol | CAS Common Chemistry |
| 212.117 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C=C(C1O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=FLJXIBHYDIMYRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrosalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.58 Ų | RDKit |
| 113.9 Ų | chempirical lib | |
| LogP | 1.0210999999999997 | RDKit |
| 1.0211 | RDKit | |
| Molar Refractivity | 46.80310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.006935848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 212.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O6.
