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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 Weight:
111.09999999999998 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.09999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 47.17 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.025600000000000095 | RDKit |
| molecular_mass | 111.10 g/mol | Legacy Database |
| cas-canonical-smile | O=N=1C=CC=C(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,7H None | Legacy Database |
| cas-inchi-key | InChIKey=YMEZKRMAPQIBQH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190-192 °C None | Legacy Database |
| cas-name | 3-Hydroxypyridine N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.066799999999994 | RDKit |
