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Molecule
Nicotinamide N-Oxide
CAS: 1986-81-8 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1986-81-8
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
1986-81-8
SMILES
N=C(O)c1ccc[n+]([O-])c1
InChI Key
USSFUVKEHXDAPM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
Names and Synonyms
- Nicotinamide N-Oxide Common Name
- 3-Pyridinecarboxamide, 1-oxide Synonym
- Nicotinamide, 1-oxide Synonym
- Nicotinamide N-oxide Synonym
- NSC 168416 Synonym
- NSC 30531 Synonym
- Pyridine-3-carboxamide 1-oxide Synonym
- Niacinamide N-oxide Synonym
- 1-Oxidopyridin-1-ium-3-carboxamide Synonym
- 3-Carbamoylpyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.12599999999998 g/mol | RDKit | |
| 138.126 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CN(=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=USSFUVKEHXDAPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-276 °C (decomp) | CAS Common Chemistry |
| Name | Nicotinamide N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.02 Ų | RDKit |
| LogP | 0.20337 | RDKit |
| 0.2034 | RDKit | |
| Molar Refractivity | 34.85950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
