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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 Weight:
95.10099999999998 g/mol
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
Identifiers:
SMILES:
O=c1cc[nH]cc1
InChI:
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 95.10 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/4-Pyridone None | Legacy Database |
cas-boiling-point | 200 °C @ Press: 3 Torr None | Legacy Database |
cas-canonical-smile | O=C1C=CNC=C1 None | Legacy Database |
cas-inchi | InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) None | Legacy Database |
cas-inchi-key | InChIKey=GCNTZFIIOFTKIY-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 65-66 °C None | Legacy Database |
cas-name | 4(1H)-Pyridinone None | Legacy Database |
wikipedia-name | 4-Pyridone None | Legacy Database |
LogP | 0.37490000000000007 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 95.10099999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 95.03711378 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 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 | 32.86 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.062699999999996 | RDKit |