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Molecule
2,3-Dimethyl-4-Nitropyridine N-Oxide
CAS: 37699-43-7 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37699-43-7
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
37699-43-7
SMILES
Cc1c([N+](=O)[O-])cc[n+]([O-])c1C
InChI Key
CFMTVTYBZMKULI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3
Names and Synonyms
- 2,3-Dimethyl-4-Nitropyridine N-Oxide Synonym
- Pyridine, 2,3-dimethyl-4-nitro-, 1-oxide Synonym
- 2,3-Lutidine, 4-nitro-, 1-oxide Synonym
- 2,3-Dimethyl-4-nitropyridine 1-oxide Synonym
- 2,3-Dimethyl-4-nitropyridine N-oxide Synonym
- 4-Nitro-2,3-dimethylpyridine N-oxide Synonym
- 2,3-Dimethyl-4-nitro-1-oxidopyridin-1-ium Synonym
- 2,3-Dimethyl-4-nitropyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFMTVTYBZMKULI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5-93.0 °C | CAS Common Chemistry |
| Name | 2,3-Dimethyl-4-nitropyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.84504 | RDKit |
| 0.845 | RDKit | |
| Molar Refractivity | 41.53040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 168.053492116 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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3.
