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Molecule
Pyridine, 3,5-Dimethyl-4-Nitro-, 1-Oxide
CAS: 14248-66-9 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14248-66-9
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
14248-66-9
SMILES
Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-]
InChI Key
VLKVMXPKEDVNBO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3
Names and Synonyms
- Pyridine, 3,5-Dimethyl-4-Nitro-, 1-Oxide Systematic Name
- Pyridine, 3,5-dimethyl-4-nitro-, 1-oxide Synonym
- 3,5-Lutidine, 4-nitro-, 1-oxide Synonym
- 3,5-Dimethyl-4-nitropyridine 1-oxide Synonym
- 3,5-Dimethyl-4-nitropyridine N-oxide Synonym
- 4-Nitro-3,5-dimethylpyridine 1-oxide Synonym
- NSC 63056 Synonym
- 3,5-Dimethyl-4-nitro-1-oxidopyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.15199999999996 g/mol | RDKit | |
| 168.152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=C(C=N(=O)C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLKVMXPKEDVNBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Pyridine, 3,5-dimethyl-4-nitro-, 1-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 | 0.8450399999999999 | 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.
