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Molecule
Pyridine, 2-Methyl-4-Nitro-, 1-Oxide
CAS: 5470-66-6 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5470-66-6
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
5470-66-6
SMILES
Cc1cc([N+](=O)[O-])cc[n+]1[O-]
InChI Key
FTTIAVRPJGCXAC-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
Names and Synonyms
- Pyridine, 2-Methyl-4-Nitro-, 1-Oxide Systematic Name
- Pyridine, 2-methyl-4-nitro-, 1-oxide Synonym
- 2-Picoline, 4-nitro-, 1-oxide Synonym
- 4-Nitro-2-methylpyridine N-oxide Synonym
- 4-Nitro-α-picoline N-oxide Synonym
- 2-Methyl-4-nitropyridine 1-oxide Synonym
- 4-Nitro-2-picoline N-oxide Synonym
- 2-Methyl-4-nitropyridine N-oxide Synonym
- 4-Nitro-2-methylpyridine 1-oxide Synonym
- NSC 27962 Synonym
- 2-Methyl-4-nitropyridin-1-ium-1-olate Synonym
- 2-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(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTTIAVRPJGCXAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-156.5 °C | CAS Common Chemistry |
| Name | Pyridine, 2-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...
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200 ppm
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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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
