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5-Bromo-1H-Pyrrolo[2,3-B]Pyridine
CAS: 183208-35-7 | C7H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183208-35-7
Molecular Formula:
C7H5BrN2
Molecular Mass:
197.04 g/mol
Names and Synonyms:
5-Bromo-1H-Pyrrolo[2,3-B]Pyridine
1H-Pyrrolo[2,3-b]pyridine, 5-bromo-
5-Bromo-1H-pyrrolo[2,3-b]pyridine
5-Bromo-7-azaindole
Identifiers:
SMILES:
Brc1c[nH]c2nccc-2c1
InChI:
InChI=1S/C7H5BrN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)
Key Properties
Melting Point
174-176 °C
CAS Common Chemistry
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 |
| 197.035 g/mol | RDKit | |
| 195.96361026 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LPTVWZSQAIDCEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-176 °C | CAS Common Chemistry |
| Name | 5-Bromo-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.277 | RDKit |
| Molar Refractivity | 42.90970000000001 | RDKit |
