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Molecule
6-Bromo-1H-Pyrrolo[3,2-B]Pyridine
CAS: 944937-53-5 · C7H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 944937-53-5
- Molecular Formula
- C7H5BrN2
- Molecular Mass
- 197.04 g/mol
Identifiers
CAS Registry Number
944937-53-5
SMILES
Brc1cnc2cc[nH]c2c1
InChI Key
OJFFFCVPCVATIV-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H
Names and Synonyms
- 6-Bromo-1H-Pyrrolo[3,2-B]Pyridine Synonym
- 1H-Pyrrolo[3,2-b]pyridine, 6-bromo- Synonym
- 6-Bromo-1H-pyrrolo[3,2-b]pyridine 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 | |
| 198.043 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NC=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H | CAS Common Chemistry |
| InChI Key | InChIKey=OJFFFCVPCVATIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1H-pyrrolo[3,2-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 | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.3253999999999992 | RDKit |
| 2.3254 | RDKit | |
| Molar Refractivity | 43.79370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.96361026 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 = 197.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrN2.
