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Picolinic Acid N-Oxide
CAS: 824-40-8 | C6H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-40-8
Molecular Formula:
C6H5NO3
Molecular Weight:
139.10999999999999 g/mol
Names and Synonyms:
Picolinic Acid N-Oxide
2-Pyridinecarboxylic acid, 1-oxide
Picolinic acid, 1-oxide
Pyridine-2-carboxylic acid N-oxide
Picolinic acid N-oxide
2-Carboxypyridine N-oxide
1-Oxopicolinic acid
NSC 27961
1-Oxidopyridine-2-carboxylic acid
2-Carboxypyridine 1-oxide
2-Carboxypyridin-1-ium-1-olate
Identifiers:
SMILES:
O=C(O)c1cccc[n+]1[O-]
InChI:
InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
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 | 139.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 64.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.01819999999999994 | RDKit |
| molecular_mass | 139.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CC=CN1=O None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=FHYMLBVGNFVFBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161 °C None | Legacy Database |
| cas-name | Picolinic acid N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.3613 | RDKit |
