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Molecule
6-Bromo-4-Iodo-1H-Indazole
CAS: 885519-41-5 · C7H4BrIN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885519-41-5
- Molecular Formula
- C7H4BrIN2
- Molecular Mass
- 322.93 g/mol
Identifiers
CAS Registry Number
885519-41-5
SMILES
Brc1cc(I)c2cn[nH]c2c1
InChI Key
VOEAVIHSGOANQS-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrIN2/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,(H,10,11)
Names and Synonyms
- 6-Bromo-4-Iodo-1H-Indazole Systematic Name
- 1H-Indazole, 6-bromo-4-iodo- Synonym
- 6-Bromo-4-iodo-1H-indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.93 g/mol | CAS Common Chemistry |
| 322.931 g/mol | RDKit | |
| 323.939 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=C(I)C=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrIN2/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VOEAVIHSGOANQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-4-iodo-1H-indazole | 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 | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.9300000000000006 | RDKit |
| 2.93 | RDKit | |
| Molar Refractivity | 56.51070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 321.860258228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 322.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrIN2.
