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4-Hydroxy-2(1H)-Pyridinone
CAS: 626-03-9 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-03-9
Molecular Formula:
C5H5NO2
Molecular Weight:
111.09999999999998 g/mol
Names and Synonyms:
4-Hydroxy-2(1H)-Pyridinone
2(1H)-Pyridinone, 4-hydroxy-
2,4-Pyridinediol
2(1H)-Pyridone, 4-hydroxy-
4-Hydroxy-2(1H)-pyridinone
2,4-Dihydroxypyridine
4-Hydroxy-2-pyridone
3-Deazauracil
4-Hydroxy-2-pyridinone
4-Hydroxy-2-oxopyridine
NSC 119859
NSC 37839
4-Hydroxy-1H-pyridin-2-one
4-Hydroxypyridin-2(1H)-one
Identifiers:
SMILES:
Oc1ccnc(O)c1
InChI:
InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
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
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 | 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 |
| cas-melting-point | 278 °C None | Legacy Database |
| cas-name | 4-Hydroxy-2(1H)-pyridinone None | Legacy Database |
| molecular_mass | 111.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(O)C=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ZEZJPIDPVXJEME-UHFFFAOYSA-N None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.566599999999994 | RDKit |
