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3-Methoxy-2(1H)-Pyridinone
CAS: 20928-63-6 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20928-63-6
Molecular Formula:
C6H7NO2
Molecular Weight:
125.12699999999998 g/mol
Names and Synonyms:
3-Methoxy-2(1H)-Pyridinone
2(1H)-Pyridinone, 3-methoxy-
2(1H)-Pyridone, 3-methoxy-
3-Methoxy-2(1H)-pyridinone
3-Methoxy-2(1H)-pyridone
3-Methoxy-2-pyridone
3-Methoxy-2-pyridinol
2-Hydroxy-3-methoxypyridine
NSC 282188
3-Methoxy-1H-pyridin-2-one
3-(Methyloxy)-2(1H)-pyridinone
3-Methoxy-2-hydroxypyridine
3-Methoxy-1,2-dihydropyridin-2-one
3-Methoxypyridin-2(1H)-one
3-Methoxypyridin-2-one
Identifiers:
SMILES:
COc1cccnc1O
InChI:
InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,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 | 125.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 42.35 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7957999999999998 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CC=C1OC None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=LKIMDXQLHFCXQF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methoxy-2(1H)-pyridinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.453799999999994 | RDKit |
