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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 Mass:
139.11 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)
Key Properties
Melting Point
161 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 g/mol | RDKit | |
| 139.02694302 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CN1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FHYMLBVGNFVFBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Picolinic acid N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.24 Ų | RDKit |
| LogP | 0.01819999999999994 | RDKit |
| Molar Refractivity | 32.3613 | RDKit |
