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6-Methoxy-N-Methyl-3-Nitro-2-Pyridinamine
CAS: 94166-58-2 | C7H9N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94166-58-2
Molecular Formula:
C7H9N3O3
Molecular Mass:
183.17 g/mol
Names and Synonyms:
6-Methoxy-N-Methyl-3-Nitro-2-Pyridinamine
2-Pyridinamine, 6-methoxy-N-methyl-3-nitro-
6-Methoxy-N-methyl-3-nitro-2-pyridinamine
6-Methoxy-2-methylamino-3-nitropyridine
6-Methoxy-N-methyl-3-nitropyridin-2-amine
2-Methylamino-3-nitro-6-methoxypyridine
Identifiers:
SMILES:
CNc1nc(OC)ccc1[N+](=O)[O-]
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)
Key Properties
Melting Point
152-153 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.17 g/mol | CAS Common Chemistry |
| 183.16699999999997 g/mol | RDKit | |
| 183.064391148 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 |
| LogP | 1.0400999999999998 | RDKit |
| Molar Refractivity | 46.99010000000001 | RDKit |
