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4-Pyridone
CAS: 108-96-3 | C5H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-96-3
Molecular Formula:
C5H5NO
Molecular Mass:
95.10 g/mol
Names and Synonyms:
4-Pyridone
4(1H)-Pyridinone
4(1H)-Pyridone
γ-Pyridone
4-Oxopyridine
4-Pyridone
4-Pyridinone
NSC 146174
NSC 26021
1,4-Dihydropyridin-4-one
1H-Pyridin-4-one
Identifiers:
SMILES:
O=c1cc[nH]cc1
InChI:
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Key Properties
Boiling Point
200 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
65-66 °C
CAS Common Chemistry
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 | 95.10 g/mol | CAS Common Chemistry |
| 95.10099999999998 g/mol | RDKit | |
| 95.03711378 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Pyridone | CAS Common Chemistry |
| Boiling Point | 200 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CNC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GCNTZFIIOFTKIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | 4(1H)-Pyridinone | CAS Common Chemistry |
| 4-Pyridone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 0.37490000000000007 | RDKit |
| Molar Refractivity | 27.062699999999996 | RDKit |
