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Molecule
2,6-Dimethyl-3-Nitropyridine
CAS: 15513-52-7 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15513-52-7
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
15513-52-7
SMILES
Cc1ccc([N+](=O)[O-])c(C)n1
InChI Key
AETHUDGJSSKZKT-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3
Names and Synonyms
- 2,6-Dimethyl-3-Nitropyridine Synonym
- Pyridine, 2,6-dimethyl-3-nitro- Synonym
- 2,6-Lutidine, 3-nitro- Synonym
- 2,6-Dimethyl-3-nitropyridine Synonym
- 3-Nitro-2,6-dimethylpyridine Synonym
- 3-Nitro-2,6-lutidine Synonym
- NSC 88939 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.15300000000002 g/mol | RDKit | |
| 152.153 g/mol | RDKit | |
| Boiling Point | 220-230 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(N=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AETHUDGJSSKZKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 1.6066399999999998 | RDKit |
| 1.6066 | RDKit | |
| Molar Refractivity | 40.36540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 = 152.15 g/mol. Edit any field — others recompute live.
Related
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