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2,3-Dihydroxypyridine
CAS: 16867-04-2 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16867-04-2
Molecular Formula:
C5H5NO2
Molecular Weight:
111.1 g/mol
Names and Synonyms:
2,3-Dihydroxypyridine
3-Hydroxy-1,2-dihydropyridin-2-one
NSC 49272
3-Hydroxy-2-pyridinone
3-Hydroxy-1H-pyridin-2-one
3-Hydroxy-2-pyridone
2,3-Dihydroxypyridine
3-Hydroxy-2(1H)-pyridinone
2(1H)-Pyridone, 3-hydroxy-
2,3-Pyridinediol
2(1H)-Pyridinone, 3-hydroxy-
Identifiers:
SMILES:
Oc1cccnc1O
InChI:
InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)
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 | 111.1 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 | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 53.35000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.49279999999999996 | RDKit |
| molecular_mass | 111.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CC=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=GGOZGYRTNQBSSA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 248 °C None | Legacy Database |
| cas-name | 2,3-Dihydroxypyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.566599999999994 | RDKit |
