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Molecule
Picolinic Acid N-Oxide
CAS: 824-40-8 · C6H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-40-8
- Molecular Formula
- C6H5NO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
824-40-8
SMILES
O=C(O)c1cccc[n+]1[O-]
InChI Key
FHYMLBVGNFVFBT-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
Names and Synonyms
- Picolinic Acid N-Oxide Synonym
- 2-Pyridinecarboxylic acid, 1-oxide Synonym
- Picolinic acid, 1-oxide Synonym
- Pyridine-2-carboxylic acid N-oxide Synonym
- Picolinic acid N-oxide Synonym
- 2-Carboxypyridine N-oxide Synonym
- 1-Oxopicolinic acid Synonym
- NSC 27961 Synonym
- 1-Oxidopyridine-2-carboxylic acid Synonym
- 2-Carboxypyridine 1-oxide Synonym
- 2-Carboxypyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 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 |
| 58.53 Ų | chempirical lib | |
| LogP | 0.01819999999999994 | RDKit |
| 0.0182 | RDKit | |
| Molar Refractivity | 32.3613 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO3.
