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Molecule
2,6-Dihydroxypyridine
CAS: 626-06-2 · C5H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-06-2
- Molecular Formula
- C5H5NO2
- Molecular Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
626-06-2
SMILES
Oc1cccc(O)n1
InChI Key
WLFXSECCHULRRO-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)
Names and Synonyms
- 2,6-Dihydroxypyridine Synonym
- 2(1H)-Pyridinone, 6-hydroxy- Synonym
- 2(1H)-Pyridone, 6-hydroxy- Synonym
- 6-Hydroxy-2(1H)-pyridinone Synonym
- 2,6-Dihydroxypyridine Synonym
- 6-Hydroxy-2-pyridone Synonym
- 2-Hydroxy-6-pyridinone Synonym
- 1-Deazauracil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.1 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Dihydroxypyridine | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC=C(O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WLFXSECCHULRRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 2,6-Dihydroxypyridine | 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 | 53.35 Ų | RDKit |
| 52.82 Ų | chempirical lib | |
| LogP | 0.49279999999999996 | RDKit |
| 0.4928 | RDKit | |
| Molar Refractivity | 27.56659999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
