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Molecule
4-Methoxypyridine N-Oxide
CAS: 1122-96-9 · C6H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-96-9
- Molecular Formula
- C6H7NO2
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
1122-96-9
SMILES
COc1cc[n+]([O-])cc1
InChI Key
BOFAIBPJCWFJFT-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3
Names and Synonyms
- 4-Methoxypyridine N-Oxide Synonym
- Pyridine, 4-methoxy-, 1-oxide Synonym
- 4-Methoxypyridine 1-oxide Synonym
- 4-Methoxypyridine N-oxide Synonym
- 4-Methoxypyridine oxide Synonym
- p-Methoxypyridine N-oxide Synonym
- NSC 27964 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999998 g/mol | RDKit | |
| 125.127 g/mol | RDKit | |
| Canonical SMILES | O=N1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOFAIBPJCWFJFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5-82.5 °C | CAS Common Chemistry |
| Name | 4-Methoxypyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.17 Ų | RDKit |
| LogP | 0.3285999999999999 | RDKit |
| 0.3286 | RDKit | |
| Molar Refractivity | 31.953999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 125.047678464 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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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 = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2.
