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Molecule
Pyridine, 3-Methyl-4-Nitro-, 1-Oxide
CAS: 1074-98-2 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1074-98-2
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
1074-98-2
SMILES
Cc1c[n+]([O-])ccc1[N+](=O)[O-]
InChI Key
SSOURMYKACOBIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
Names and Synonyms
- Pyridine, 3-Methyl-4-Nitro-, 1-Oxide Systematic Name
- Pyridine, 3-methyl-4-nitro-, 1-oxide Synonym
- 3-Picoline, 4-nitro-, 1-oxide Synonym
- 4-Nitro-3-methylpyridine N-oxide Synonym
- 3-Methyl-4-nitropyridine 1-oxide Synonym
- 5-Methyl-4-nitropyridine N-oxide Synonym
- 4-Nitro-β-picoline N-oxide Synonym
- 4-Nitro-3-picoline 1-oxide Synonym
- 3-Methyl-4-nitropyridine oxide Synonym
- 3-Methyl-4-nitropyridine N-oxide Synonym
- 4-Nitropicoline N-oxide Synonym
- NSC 168202 Synonym
- NSC 74203 Synonym
- 3-Methyl-4-nitropyridin-1-ium-1-olate Synonym
- 3-Methyl-4-nitro-1-oxidopyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.12499999999997 g/mol | RDKit | |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSOURMYKACOBIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Pyridine, 3-methyl-4-nitro-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.08 Ų | RDKit |
| LogP | 0.5366199999999999 | RDKit |
| 0.5366 | RDKit | |
| Molar Refractivity | 36.79340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
