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Molecule
4-Pyridone
CAS: 108-96-3 · C5H5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-96-3
- Molecular Formula
- C5H5NO
- Molecular Mass
- 95.10 g/mol
Identifiers
CAS Registry Number
108-96-3
SMILES
O=c1cc[nH]cc1
InChI Key
GCNTZFIIOFTKIY-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Names and Synonyms
- 4-Pyridone Synonym
- 4(1H)-Pyridinone Synonym
- 4(1H)-Pyridone Synonym
- γ-Pyridone Synonym
- 4-Oxopyridine Synonym
- 4-Pyridone Synonym
- 4-Pyridinone Synonym
- NSC 146174 Synonym
- NSC 26021 Synonym
- 1,4-Dihydropyridin-4-one Synonym
- 1H-Pyridin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.10 g/mol | CAS Common Chemistry |
| 95.10099999999998 g/mol | RDKit | |
| 95.101 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Pyridone | 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 |
| 0.3749 | RDKit | |
| Molar Refractivity | 27.062699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.03711378 g/mol | RDKit |
| Boiling Point | 200 °C @ 3 Torr | CAS Common Chemistry |
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 = 95.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO.
