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Molecule
5-Bromo-2-Methyl-2H-Indazole
CAS: 465529-56-0 · C8H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 465529-56-0
- Molecular Formula
- C8H7BrN2
- Molecular Mass
- 211.06 g/mol
Identifiers
CAS Registry Number
465529-56-0
SMILES
Cn1cc2cc(Br)ccc2n1
InChI Key
QFZOHVHNTZTZMJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrN2/c1-11-5-6-4-7(9)2-3-8(6)10-11/h2-5H,1H3
Names and Synonyms
- 5-Bromo-2-Methyl-2H-Indazole Systematic Name
- 2H-Indazole, 5-bromo-2-methyl- Synonym
- 5-Bromo-2-methyl-2H-indazole Synonym
- 2-Methyl-5-bromo-2H-indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.06 g/mol | CAS Common Chemistry |
| 211.06199999999998 g/mol | RDKit | |
| 211.062 g/mol | RDKit | |
| 212.07 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=CC2=NN(C=C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrN2/c1-11-5-6-4-7(9)2-3-8(6)10-11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFZOHVHNTZTZMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-methyl-2H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.3358 | RDKit |
| Molar Refractivity | 48.414000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 209.979260324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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 = 211.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrN2.
