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Molecule
6-Methoxy-3-Nitropyridine
CAS: 5446-92-4 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5446-92-4
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
5446-92-4
SMILES
COc1ccc([N+](=O)[O-])cn1
InChI Key
WUPLOZFIOAEYMG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3
Names and Synonyms
- 6-Methoxy-3-Nitropyridine Systematic Name
- Pyridine, 2-methoxy-5-nitro- Synonym
- 2-Methoxy-5-nitropyridine Synonym
- 6-Methoxy-3-nitropyridine Synonym
- NSC 5555 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUPLOZFIOAEYMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 6-Methoxy-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 59.89 Ų | chempirical lib | |
| LogP | 0.9983999999999997 | RDKit |
| 0.9984 | RDKit | |
| Molar Refractivity | 37.44340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
