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Molecule
4-Bromo-6-Methyl-2-Pyridinecarbonitrile
CAS: 886372-53-8 · C7H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886372-53-8
- Molecular Formula
- C7H5BrN2
- Molecular Mass
- 197.04 g/mol
Identifiers
CAS Registry Number
886372-53-8
SMILES
Cc1cc(Br)cc(C#N)n1
InChI Key
FCVFYONLGQTBRO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2/c1-5-2-6(8)3-7(4-9)10-5/h2-3H,1H3
Names and Synonyms
- 4-Bromo-6-Methyl-2-Pyridinecarbonitrile Systematic Name
- 2-Pyridinecarbonitrile, 4-bromo-6-methyl- Synonym
- 4-Bromo-6-methyl-2-pyridinecarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.04 g/mol | CAS Common Chemistry |
| 197.03500000000003 g/mol | RDKit | |
| 197.035 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 |
| 2.0242 | RDKit | |
| Molar Refractivity | 41.38900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 195.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 197.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrN2.
