Back to Search
Molecule
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 Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
626-03-9
SMILES
Oc1ccnc(O)c1
InChI Key
ZEZJPIDPVXJEME-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
Names and Synonyms
- 4-Hydroxy-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 4-hydroxy- Synonym
- 2,4-Pyridinediol Synonym
- 2(1H)-Pyridone, 4-hydroxy- Synonym
- 4-Hydroxy-2(1H)-pyridinone Synonym
- 2,4-Dihydroxypyridine Synonym
- 4-Hydroxy-2-pyridone Synonym
- 3-Deazauracil Synonym
- 4-Hydroxy-2-pyridinone Synonym
- 4-Hydroxy-2-oxopyridine Synonym
- NSC 119859 Synonym
- NSC 37839 Synonym
- 4-Hydroxy-1H-pyridin-2-one Synonym
- 4-Hydroxypyridin-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.1 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(O)C=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEZJPIDPVXJEME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-2(1H)-pyridinone | 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 |
| 53.35 Ų | RDKit | |
| 52.82 Ų | chempirical lib | |
| LogP | 0.49279999999999996 | RDKit |
| 0.4928 | RDKit | |
| Molar Refractivity | 27.566599999999994 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
Convert
Quick conversion
MW = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
