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Molecule
2-Ethoxy-5-Nitropyridine
CAS: 31594-45-3 · C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31594-45-3
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
31594-45-3
SMILES
CCOc1ccc([N+](=O)[O-])cn1
InChI Key
LYDVDLYMQVSLQD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-2-12-7-4-3-6(5-8-7)9(10)11/h3-5H,2H2,1H3
Names and Synonyms
- 2-Ethoxy-5-Nitropyridine Systematic Name
- Pyridine, 2-ethoxy-5-nitro- Synonym
- 2-Ethoxy-5-nitropyridine Synonym
- NSC 165481 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-2-12-7-4-3-6(5-8-7)9(10)11/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYDVDLYMQVSLQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2-Ethoxy-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 59.89 Ų | chempirical lib | |
| LogP | 1.3884999999999998 | RDKit |
| 1.3885 | RDKit | |
| Molar Refractivity | 42.06040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 168.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3.
