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2,3-Dimethyl-5-Nitropyridine
CAS: 89244-47-3 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89244-47-3
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.153 g/mol
Names and Synonyms:
2,3-Dimethyl-5-Nitropyridine
Pyridine, 2,3-dimethyl-5-nitro-
2,3-Dimethyl-5-nitropyridine
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])cnc1C
InChI:
InChI=1S/C7H8N2O2/c1-5-3-7(9(10)11)4-8-6(5)2/h3-4H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.153 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.058577496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 56.03 Ų | RDKit |
| Physical Properties | LogP | 1.60664 | RDKit |
| molecular_mass | 152.15 g/mol | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CN=C(C(=C1)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c1-5-3-7(9(10)11)4-8-6(5)2/h3-4H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=COXFFERIUGLCBZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,3-Dimethyl-5-nitropyridine | Legacy Database | |
| Molar | Molar Refractivity | 40.36540000000002 | RDKit |
