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Molecule
Pyridine, 2,3,5-Trimethyl-, 1-Oxide
CAS: 74409-42-0 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74409-42-0
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
74409-42-0
SMILES
Cc1cc(C)c(C)[n+]([O-])c1
InChI Key
YSBDSWBSEXCSSE-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-6-4-7(2)8(3)9(10)5-6/h4-5H,1-3H3
Names and Synonyms
- Pyridine, 2,3,5-Trimethyl-, 1-Oxide Systematic Name
- Pyridine, 2,3,5-trimethyl-, 1-oxide Synonym
- 2,3,5-Trimethylpyridine 1-oxide Synonym
- 2,3,5-Trimethylpyridine N-oxide Synonym
- 2,3,5-Collidine N-oxide Synonym
- 2,3,5-Trimethyl-1-oxidopyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18200000000002 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| Boiling Point | 95-98 °C @ Press: 9.98 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=C(C=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-6-4-7(2)8(3)9(10)5-6/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSBDSWBSEXCSSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C | CAS Common Chemistry |
| Name | Pyridine, 2,3,5-trimethyl-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.24526 | RDKit |
| 1.2453 | RDKit | |
| Molar Refractivity | 39.613000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
