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Molecule
Pyridine, 2,3,5-Trimethyl-4-Nitro-, 1-Oxide
CAS: 86604-79-7 · C8H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86604-79-7
- Molecular Formula
- C8H10N2O3
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
86604-79-7
SMILES
Cc1c[n+]([O-])c(C)c(C)c1[N+](=O)[O-]
InChI Key
YMBLTOGTYNFTRX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3
Names and Synonyms
- Pyridine, 2,3,5-Trimethyl-4-Nitro-, 1-Oxide Systematic Name
- Pyridine, 2,3,5-trimethyl-4-nitro-, 1-oxide Synonym
- 2,3,5-Trimethyl-4-nitropyridine 1-oxide Synonym
- 2,3,5-Trimethyl-4-nitropyridine N-oxide Synonym
- 4-Nitro-2,3,5-trimethylpyridine N-oxide Synonym
- 2,3,5-Trimethyl-4-nitro-1-oxidopyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.17899999999997 g/mol | RDKit | |
| 182.179 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=C(C=N(=O)C(=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMBLTOGTYNFTRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | Pyridine, 2,3,5-trimethyl-4-nitro-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.15346 | RDKit |
| 1.1535 | RDKit | |
| Molar Refractivity | 46.267400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 182.06914218 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O3.
