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5-Bromo-2-Methyl-3-Nitropyridine
CAS: 911434-05-4 | C6H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
911434-05-4
Molecular Formula:
C6H5BrN2O2
Molecular Mass:
217.02 g/mol
Names and Synonyms:
5-Bromo-2-Methyl-3-Nitropyridine
Pyridine, 5-bromo-2-methyl-3-nitro-
5-Bromo-2-methyl-3-nitropyridine
Identifiers:
SMILES:
Cc1ncc(Br)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5BrN2O2/c1-4-6(9(10)11)2-5(7)3-8-4/h2-3H,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.022 g/mol | RDKit | |
| 215.9534395 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c1-4-6(9(10)11)2-5(7)3-8-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZZLWWNOYMHSIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-methyl-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 |
| LogP | 2.06072 | RDKit |
| Molar Refractivity | 43.32840000000001 | RDKit |
