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Molecule
4-Methoxy-3-Nitropyridine
CAS: 31872-62-5 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31872-62-5
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
31872-62-5
SMILES
COc1ccncc1[N+](=O)[O-]
InChI Key
BZPVREXVOZITPF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3
Names and Synonyms
- 4-Methoxy-3-Nitropyridine Systematic Name
- Pyridine, 4-methoxy-3-nitro- Synonym
- 4-Methoxy-3-nitropyridine Synonym
- 3-Nitro-4-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 73 °C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3 | CAS Common Chemistry |
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=NC=CC1OC | CAS Common Chemistry |
| InChI Key | InChIKey=BZPVREXVOZITPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 | 0.9984 | RDKit |
| Molar Refractivity | 37.44340000000001 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 |
| Boiling Point | 127 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
