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Molecule
6-Methoxy-N-Methyl-3-Nitro-2-Pyridinamine
CAS: 94166-58-2 · C7H9N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94166-58-2
- Molecular Formula
- C7H9N3O3
- Molecular Mass
- 183.17 g/mol
Identifiers
CAS Registry Number
94166-58-2
SMILES
CNc1nc(OC)ccc1[N+](=O)[O-]
InChI Key
RSFNGZVULJTWHW-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O3/c1-8-7-5(10(11)12)3-4-6(9-7)13-2/h3-4H,1-2H3,(H,8,9)
Names and Synonyms
- 6-Methoxy-N-Methyl-3-Nitro-2-Pyridinamine Synonym
- 2-Pyridinamine, 6-methoxy-N-methyl-3-nitro- Synonym
- 6-Methoxy-N-methyl-3-nitro-2-pyridinamine Synonym
- 6-Methoxy-2-methylamino-3-nitropyridine Synonym
- 6-Methoxy-N-methyl-3-nitropyridin-2-amine Synonym
- 2-Methylamino-3-nitro-6-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.17 g/mol | CAS Common Chemistry |
| 183.16699999999997 g/mol | RDKit | |
| 183.167 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N=C1NC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O3/c1-8-7-5(10(11)12)3-4-6(9-7)13-2/h3-4H,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RSFNGZVULJTWHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | 6-Methoxy-N-methyl-3-nitro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.29 Ų | RDKit |
| 71.92 Ų | chempirical lib | |
| LogP | 1.0400999999999998 | RDKit |
| 1.0401 | RDKit | |
| Molar Refractivity | 46.99010000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 183.064391148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 183.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N3O3.
