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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
Names and Synonyms:
6-Bromo-1H-Pyrrolo[3,2-B]Pyridine
1H-Pyrrolo[3,2-b]pyridine, 6-bromo-
6-Bromo-1H-pyrrolo[3,2-b]pyridine
Identifiers:
SMILES:
Brc1cnc2cc[nH]c2c1
InChI:
InChI=1S/C7H5BrN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H
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 | 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 |
| Molar Refractivity | 43.79370000000001 | RDKit |
