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Isonicotinic Acid N-Oxide
CAS: 13602-12-5 | C6H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13602-12-5
Molecular Formula:
C6H5NO3
Molecular Weight:
139.10999999999999 g/mol
Names and Synonyms:
Isonicotinic Acid N-Oxide
1-Oxidopyridin-1-ium-4-carboxylic acid
4-Carboxypyridine 1-oxide
NSC 63044
4-Pyridinecarboxylic acid N-oxide
Isonicotinic acid N-oxide
4-Pyridinecarboxylic acid oxide
4-Carboxypyridine N-oxide
Isonicotinic acid oxide
Isonicotinic acid, 1-oxide
4-Pyridinecarboxylic acid, 1-oxide
Identifiers:
SMILES:
O=C(O)c1cc[n+]([O-])cc1
InChI:
InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/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 | 0.01820000000000016 | RDKit |
| molecular_mass | 139.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=N(=O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QCWTWMJMLSKQCJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 270-271 °C None | Legacy Database |
| cas-name | Isonicotinic acid N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.3613 | RDKit |
