Back to Search
2-Hydroxypyridine N-Oxide
CAS: 13161-30-3 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13161-30-3
Molecular Formula:
C5H5NO2
Molecular Mass:
111.10 g/mol
Names and Synonyms:
2-Hydroxypyridine N-Oxide
2-Pyridinol, 1-oxide
2-Hydroxypyridine 1-oxide
2-Hydroxypyridine N-oxide
NSC 406972
Oxypyrion
2-Pyridinol N-oxide
1-Oxypyridin-2-ol
2-Hydroxypyridin-1-ium-1-olate
Identifiers:
SMILES:
[O-][n+]1ccccc1O
InChI:
InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
Key Properties
Melting Point
149-151 °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 | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.0320284 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=JVHZMYAXZUIZKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | 2-Hydroxypyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.17 Ų | RDKit |
| LogP | 0.025600000000000123 | RDKit |
| Molar Refractivity | 27.066799999999994 | RDKit |
