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4-Bromo-6-Methyl-2-Pyridinecarbonitrile
CAS: 886372-53-8 | C7H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
886372-53-8
Molecular Formula:
C7H5BrN2
Molecular Mass:
197.04 g/mol
Names and Synonyms:
4-Bromo-6-Methyl-2-Pyridinecarbonitrile
2-Pyridinecarbonitrile, 4-bromo-6-methyl-
4-Bromo-6-methyl-2-pyridinecarbonitrile
Identifiers:
SMILES:
Cc1cc(Br)cc(C#N)n1
InChI:
InChI=1S/C7H5BrN2/c1-5-2-6(8)3-7(4-9)10-5/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 | 197.04 g/mol | CAS Common Chemistry |
| 197.03500000000003 g/mol | RDKit | |
| 195.96361026 g/mol | RDKit | |
| Canonical SMILES | N#CC=1N=C(C=C(Br)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2/c1-5-2-6(8)3-7(4-9)10-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCVFYONLGQTBRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-6-methyl-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.0241999999999996 | RDKit |
| Molar Refractivity | 41.38900000000001 | RDKit |
