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3-Hydroxypyridine N-Oxide
CAS: 6602-28-4 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6602-28-4
Molecular Formula:
C5H5NO2
Molecular Mass:
111.10 g/mol
Names and Synonyms:
3-Hydroxypyridine N-Oxide
3-Pyridinol, 1-oxide
3-Hydroxypyridine 1-oxide
3-Hydroxypyridine N-oxide
3-Pyridinol N-oxide
3-Hydroxypyridine oxide
NSC 21399
1-Oxopyridin-3-ol
1-Oxidopyridin-1-ium-3-ol
3-Hydroxypyridin-1-ium-1-olate
Identifiers:
SMILES:
[O-][n+]1cccc(O)c1
InChI:
InChI=1S/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,7H
Key Properties
Melting Point
190-192 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=YMEZKRMAPQIBQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | 3-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 | 0.025600000000000095 | RDKit |
| Molar Refractivity | 27.066799999999994 | RDKit |
