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Molecule
5-Bromo-1-Methyl-1H-Indazole
CAS: 465529-57-1 · C8H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 465529-57-1
- Molecular Formula
- C8H7BrN2
- Molecular Mass
- 211.06 g/mol
Identifiers
CAS Registry Number
465529-57-1
SMILES
Cn1ncc2cc(Br)ccc21
InChI Key
RMCHMXPTUMFFBZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrN2/c1-11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3
Names and Synonyms
- 5-Bromo-1-Methyl-1H-Indazole Systematic Name
- 1H-Indazole, 5-bromo-1-methyl- Synonym
- 5-Bromo-1-methyl-1H-indazole Synonym
- 1-Methyl-5-bromo-1H-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=C(C=NN2C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrN2/c1-11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMCHMXPTUMFFBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 5-Bromo-1-methyl-1H-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 |
| Exact Mass | 209.979260324 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.
External Resources
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MW = 211.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrN2.
