Back to Search
4-Bromo-1H-Pyrrolo[2,3-B]Pyridine-3-Carboxaldehyde
CAS: 1000340-35-1 | C8H5BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1000340-35-1
Molecular Formula:
C8H5BrN2O
Molecular Mass:
225.05 g/mol
Names and Synonyms:
4-Bromo-1H-Pyrrolo[2,3-B]Pyridine-3-Carboxaldehyde
1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde, 4-bromo-
4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxaldehyde
Identifiers:
SMILES:
O=Cc1c[nH]c2nccc(Br)c12
InChI:
InChI=1S/C8H5BrN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
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 | 225.05 g/mol | CAS Common Chemistry |
| 225.04499999999996 g/mol | RDKit | |
| 223.95852488 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CNC=2N=CC=C(Br)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GVJOYNDJFISGTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| LogP | 2.1379 | RDKit |
| Molar Refractivity | 49.181200000000004 | RDKit |
