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Pyridine-N-Oxide
CAS: 694-59-7 | C5H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
694-59-7
Molecular Formula:
C5H5NO
Molecular Mass:
95.10 g/mol
Names and Synonyms:
Pyridine-N-Oxide
Pyridine, 1-oxide
Pyridine N-oxide
Pyridine oxide
NSC 18250
1-Oxidopyridin-1-ium
Identifiers:
SMILES:
[O-][n+]1ccccc1
InChI:
InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
100-105 °C
CAS Common Chemistry
Melting Point
65.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.10 g/mol | CAS Common Chemistry |
| 95.10099999999998 g/mol | RDKit | |
| 95.03711378 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridine-N-oxide | CAS Common Chemistry |
| Boiling Point | 100-105 °C | CAS Common Chemistry |
| Canonical SMILES | O=N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ILVXOBCQQYKLDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | Pyridine N-oxide | CAS Common Chemistry |
| Pyridine-N-oxide | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 |
| LogP | 0.3200000000000002 | RDKit |
| Molar Refractivity | 25.401999999999994 | RDKit |
