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Molecule
4-Bromo-1H-Indazole-6-Carboxylic Acid
CAS: 885523-43-3 · C8H5BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885523-43-3
- Molecular Formula
- C8H5BrN2O2
- Molecular Mass
- 241.04 g/mol
Identifiers
CAS Registry Number
885523-43-3
SMILES
O=C(O)c1cc(Br)c2cn[nH]c2c1
InChI Key
PTPANGLJLZZYNH-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Bromo-1H-Indazole-6-Carboxylic Acid Systematic Name
- 1H-Indazole-6-carboxylic acid, 4-bromo- Synonym
- 4-Bromo-1H-indazole-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.04 g/mol | CAS Common Chemistry |
| 241.044 g/mol | RDKit | |
| 242.052 g/mol | chempirical lib | |
| 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 |
| 65.98 Ų | RDKit | |
| 61.66 Ų | chempirical lib | |
| LogP | 2.0236 | RDKit |
| Molar Refractivity | 50.753 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.9534395 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 241.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrN2O2.
