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Pyridine, 2,3,5-Trimethyl-, 1-Oxide
CAS: 74409-42-0 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74409-42-0
Molecular Formula:
C8H11NO
Molecular Weight:
137.18200000000002 g/mol
Names and Synonyms:
Pyridine, 2,3,5-Trimethyl-, 1-Oxide
2,3,5-Trimethyl-1-oxidopyridin-1-ium
2,3,5-Collidine N-oxide
2,3,5-Trimethylpyridine N-oxide
2,3,5-Trimethylpyridine 1-oxide
Pyridine, 2,3,5-trimethyl-, 1-oxide
Identifiers:
SMILES:
Cc1cc(C)c(C)[n+]([O-])c1
InChI:
InChI=1S/C8H11NO/c1-6-4-7(2)8(3)9(10)5-6/h4-5H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-boiling-point | 95-98 °C @ Press: 9.98 x 10-3 Torr None | Legacy Database |
| cas-canonical-smile | O=N=1C=C(C=C(C1C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-6-4-7(2)8(3)9(10)5-6/h4-5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YSBDSWBSEXCSSE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 40-41 °C None | Legacy Database |
| cas-name | Pyridine, 2,3,5-trimethyl-, 1-oxide None | Legacy Database |
| LogP | 1.24526 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.18200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.613000000000014 | RDKit |
