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Molecule
Isonicotinic Acid N-Oxide
CAS: 13602-12-5 · C6H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13602-12-5
- Molecular Formula
- C6H5NO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
13602-12-5
SMILES
O=C(O)c1cc[n+]([O-])cc1
InChI Key
QCWTWMJMLSKQCJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
Names and Synonyms
- Isonicotinic Acid N-Oxide Common Name
- 4-Pyridinecarboxylic acid, 1-oxide Synonym
- Isonicotinic acid, 1-oxide Synonym
- Isonicotinic acid oxide Synonym
- 4-Carboxypyridine N-oxide Synonym
- 4-Pyridinecarboxylic acid oxide Synonym
- Isonicotinic acid N-oxide Synonym
- 4-Pyridinecarboxylic acid N-oxide Synonym
- NSC 63044 Synonym
- 4-Carboxypyridine 1-oxide Synonym
- 1-Oxidopyridin-1-ium-4-carboxylic acid 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)C1=CC=N(=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QCWTWMJMLSKQCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270-271 °C | CAS Common Chemistry |
| Name | Isonicotinic 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 | 0.01820000000000016 | 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
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1
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200 ppm
180
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| 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.
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.
