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Nicotinamide N-Oxide
CAS: 1986-81-8 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1986-81-8
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.12599999999998 g/mol
Names and Synonyms:
Nicotinamide N-Oxide
3-Carbamoylpyridin-1-ium-1-olate
1-Oxidopyridin-1-ium-3-carboxamide
Niacinamide N-oxide
Pyridine-3-carboxamide 1-oxide
NSC 30531
NSC 168416
Nicotinamide N-oxide
Nicotinamide, 1-oxide
3-Pyridinecarboxamide, 1-oxide
Identifiers:
SMILES:
N=C(O)c1ccc[n+]([O-])c1
InChI:
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C1=CC=CN(=O)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=USSFUVKEHXDAPM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 275-276 °C (decomp) None | Legacy Database |
| cas-name | Nicotinamide N-oxide None | Legacy Database |
| LogP | 0.20337 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.042927432 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 | 2 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 | 71.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.85950000000001 | RDKit |
