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Molecule
4-Bromo-1H-Pyrrolo[2,3-B]Pyridine-3-Carboxaldehyde
CAS: 1000340-35-1 · C8H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1000340-35-1
- Molecular Formula
- C8H5BrN2O
- Molecular Mass
- 225.05 g/mol
Identifiers
CAS Registry Number
1000340-35-1
SMILES
O=Cc1c[nH]c2nccc(Br)c12
InChI Key
GVJOYNDJFISGTG-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
Names and Synonyms
- 4-Bromo-1H-Pyrrolo[2,3-B]Pyridine-3-Carboxaldehyde Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde, 4-bromo- Synonym
- 4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.05 g/mol | CAS Common Chemistry |
| 225.04499999999996 g/mol | RDKit | |
| 225.045 g/mol | RDKit | |
| 226.053 g/mol | chempirical lib | |
| 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 |
| 41.43 Ų | chempirical lib | |
| LogP | 2.1379 | RDKit |
| Molar Refractivity | 49.181200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.95852488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 225.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrN2O.
