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Molecule
5-Bromo-4-Chloro-1H-Pyrrolo[2,3-B]Pyridine
CAS: 876343-82-7 · C7H4BrClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 876343-82-7
- Molecular Formula
- C7H4BrClN2
- Molecular Mass
- 231.48 g/mol
Identifiers
CAS Registry Number
876343-82-7
SMILES
Clc1c(Br)c[nH]c2nccc1-2
InChI Key
FMDQNRHKEYTVBW-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
Names and Synonyms
- 5-Bromo-4-Chloro-1H-Pyrrolo[2,3-B]Pyridine Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine, 5-bromo-4-chloro- Synonym
- 5-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.48 g/mol | CAS Common Chemistry |
| 231.48000000000002 g/mol | RDKit | |
| 232.485 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=C(Br)C=NC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FMDQNRHKEYTVBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.9304000000000006 | RDKit |
| 2.9304 | RDKit | |
| Molar Refractivity | 47.919700000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.924637908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
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 = 231.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrClN2.
