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Molecule
2,3-Dimethyl-5-Nitropyridine
CAS: 89244-47-3 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89244-47-3
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
89244-47-3
SMILES
Cc1cc([N+](=O)[O-])cnc1C
InChI Key
COXFFERIUGLCBZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-5-3-7(9(10)11)4-8-6(5)2/h3-4H,1-2H3
Names and Synonyms
- 2,3-Dimethyl-5-Nitropyridine Synonym
- Pyridine, 2,3-dimethyl-5-nitro- Synonym
- 2,3-Dimethyl-5-nitropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-5-3-7(9(10)11)4-8-6(5)2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COXFFERIUGLCBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethyl-5-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 | 1.60664 | 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
Related molecules
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2-Pyridinecarboxylic acid, 3-amino-, methyl ester
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