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4-Bromo-1H-Indazole-6-Carboxylic Acid
CAS: 885523-43-3 | C8H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885523-43-3
Molecular Formula:
C8H5BrN2O2
Molecular Mass:
241.04 g/mol
Names and Synonyms:
4-Bromo-1H-Indazole-6-Carboxylic Acid
1H-Indazole-6-carboxylic acid, 4-bromo-
4-Bromo-1H-indazole-6-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(Br)c2cn[nH]c2c1
InChI:
InChI=1S/C8H5BrN2O2/c9-6-1-4(8(12)13)2-7-5(6)3-10-11-7/h1-3H,(H,10,11)(H,12,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.04 g/mol | CAS Common Chemistry |
| 241.044 g/mol | RDKit | |
| 239.9534395 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(Br)C=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O2/c9-6-1-4(8(12)13)2-7-5(6)3-10-11-7/h1-3H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PTPANGLJLZZYNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1H-indazole-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| LogP | 2.0236 | RDKit |
| Molar Refractivity | 50.753 | RDKit |
