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Molecule
2(1H)-Pyridinone, 6-Hydroxy-, Hydrochloride (1:1)
CAS: 10357-84-3 · C5H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10357-84-3
- Molecular Formula
- C5H6ClNO2
- Molecular Mass
- 147.56 g/mol
Identifiers
CAS Registry Number
10357-84-3
SMILES
Cl.Oc1cccc(O)n1
InChI Key
HNWWAWKDVFVJRG-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2.ClH/c7-4-2-1-3-5(8)6-4;/h1-3H,(H2,6,7,8);1H
Names and Synonyms
- 2(1H)-Pyridinone, 6-Hydroxy-, Hydrochloride (1:1) Systematic Name
- 2(1H)-Pyridinone, 6-hydroxy-, hydrochloride (1:1) Synonym
- 2,6-Pyridinediol, hydrochloride Synonym
- 2(1H)-Pyridinone, 6-hydroxy-, hydrochloride Synonym
- 2,6-Dihydroxypyridine hydrochloride Synonym
- 6-Hydroxy-2-oxopyridinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.56 g/mol | CAS Common Chemistry |
| 147.561 g/mol | RDKit | |
| 147.558 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=CC=C(O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2.ClH/c7-4-2-1-3-5(8)6-4;/h1-3H,(H2,6,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=HNWWAWKDVFVJRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2(1H)-Pyridinone, 6-hydroxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9145999999999994 | RDKit |
| 0.9146 | RDKit | |
| Molar Refractivity | 34.814600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.008706112 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 = 147.56 g/mol. Edit any field — others recompute live.
