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2,3-Pyridinediol
CAS: 84719-32-4 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84719-32-4
Molecular Formula:
C5H5NO2
Molecular Mass:
111.10 g/mol
Names and Synonyms:
2,3-Pyridinediol
2,3-Pyridinediol
3-Hydroxy-2(1H)-pyridinone
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
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 |
| 111.1 g/mol | RDKit | |
| 111.0320284 g/mol | RDKit | |
| Canonical SMILES | OC1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=GGOZGYRTNQBSSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Pyridinediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35000000000001 Ų | RDKit |
| LogP | 0.49279999999999996 | RDKit |
| Molar Refractivity | 27.566599999999994 | RDKit |
