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6-Oxo-1,6-Dihydropyridine-3-Carboxaldehyde
CAS: 106984-91-2 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106984-91-2
Molecular Formula:
C6H5NO2
Molecular Weight:
123.11099999999998 g/mol
Names and Synonyms:
6-Oxo-1,6-Dihydropyridine-3-Carboxaldehyde
3-Pyridinecarboxaldehyde, 1,6-dihydro-6-oxo-
1,6-Dihydro-6-oxo-3-pyridinecarboxaldehyde
6-Hydroxy-3-pyridinecarboxaldehyde
6-Oxo-1,6-dihydropyridine-3-carboxaldehyde
2-Oxo-1,2-dihydropyridine-5-carboxaldehyde
2-Hydroxypyridine-5-carboxaldehyde
6-Oxo-1,6-dihydropyridine-3-carbaldehyde
2-Hydroxy-5-formylpyridine
Identifiers:
SMILES:
O=Cc1ccc(O)nc1
InChI:
InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9)
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 | 123.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.0320284 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 | 50.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5996999999999999 | RDKit |
| molecular_mass | 123.11 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1C=CC(=O)NC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=BUMAFTGGYPBHHK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220.5-222.0 °C None | Legacy Database |
| cas-name | 6-Oxo-1,6-dihydropyridine-3-carboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.289299999999994 | RDKit |
