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Molecule
6-Amino-5-Bromo-3-Pyridinecarbonitrile
CAS: 477871-32-2 · C6H4BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 477871-32-2
- Molecular Formula
- C6H4BrN3
- Molecular Mass
- 198.02 g/mol
Identifiers
CAS Registry Number
477871-32-2
SMILES
N#Cc1cnc(N)c(Br)c1
InChI Key
CKUQTHSGTPGGFK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
Names and Synonyms
- 6-Amino-5-Bromo-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 6-amino-5-bromo- Synonym
- 6-Amino-5-bromo-3-pyridinecarbonitrile Synonym
- 6-Amino-5-bromonicotinonitrile Synonym
- 6-Amino-5-bromopyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.02 g/mol | CAS Common Chemistry |
| 198.023 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CKUQTHSGTPGGFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-5-bromo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.7 Ų | RDKit |
| LogP | 1.29798 | RDKit |
| 1.298 | RDKit | |
| Molar Refractivity | 41.0644 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.958859228 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 = 198.02 g/mol. Edit any field — others recompute live.
Related
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