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Molecule
5-Bromo-3-Iodo-1H-Pyrazolo[3,4-B]Pyridine
CAS: 875781-18-3 · C6H3BrIN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875781-18-3
- Molecular Formula
- C6H3BrIN3
- Molecular Mass
- 323.92 g/mol
Identifiers
CAS Registry Number
875781-18-3
SMILES
Brc1cnc2n[nH]c(I)c2c1
InChI Key
ZBPXFBHBTCYAQS-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrIN3/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H,9,10,11)
Names and Synonyms
- 5-Bromo-3-Iodo-1H-Pyrazolo[3,4-B]Pyridine Systematic Name
- 1H-Pyrazolo[3,4-b]pyridine, 5-bromo-3-iodo- Synonym
- 5-Bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.92 g/mol | CAS Common Chemistry |
| 323.91900000000004 g/mol | RDKit | |
| 323.919 g/mol | RDKit | |
| 324.927 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NC=2NN=C(I)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrIN3/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBPXFBHBTCYAQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-iodo-1H-pyrazolo[3,4-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 2.3249999999999993 | RDKit |
| 2.325 | RDKit | |
| Molar Refractivity | 54.30570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 322.855507196 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 = 323.92 g/mol. Edit any field — others recompute live.
