Back to Search
Molecule
6-Bromo-2-Methyl-2H-Indazole
CAS: 590417-95-1 · C8H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590417-95-1
- Molecular Formula
- C8H7BrN2
- Molecular Mass
- 211.06 g/mol
Identifiers
CAS Registry Number
590417-95-1
SMILES
Cn1cc2ccc(Br)cc2n1
InChI Key
BVYFYDANLZQCPV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrN2/c1-11-5-6-2-3-7(9)4-8(6)10-11/h2-5H,1H3
Names and Synonyms
- 6-Bromo-2-Methyl-2H-Indazole Synonym
- 2H-Indazole, 6-bromo-2-methyl- Synonym
- 6-Bromo-2-methyl-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=CN(N=C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrN2/c1-11-5-6-2-3-7(9)4-8(6)10-11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVYFYDANLZQCPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-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
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
Convert
Quick conversion
MW = 211.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrN2.
