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Molecule
2,6-Dimethylpyridine N-Oxide
CAS: 1073-23-0 · C7H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1073-23-0
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
1073-23-0
SMILES
Cc1cccc(C)[n+]1[O-]
InChI Key
LIDGFHXPUOJZMK-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
Names and Synonyms
- 2,6-Dimethylpyridine N-Oxide Synonym
- Pyridine, 2,6-dimethyl-, 1-oxide Synonym
- 2,6-Lutidine, 1-oxide Synonym
- 2,6-Dimethylpyridine 1-oxide Synonym
- 2,6-Lutidine N-oxide Synonym
- 2,6-Dimethylpyridine N-oxide Synonym
- 2,6-Lutidine oxide Synonym
- 2,6-Dimethylpyridine oxide Synonym
- Ivin Synonym
- NSC 18258 Synonym
- NSC 60738 Synonym
- 2,6-Dimethyl-1-oxidopyridin-1-ium Synonym
- 2,6-Dimethylpyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.155 g/mol | RDKit | |
| Boiling Point | 115-119 °C | CAS Common Chemistry |
| Canonical SMILES | O=N=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIDGFHXPUOJZMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylpyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 0.93684 | RDKit |
| 0.9368 | RDKit | |
| Molar Refractivity | 34.876 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 123.068413908 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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200 ppm
180
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| 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 = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
