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Methyl 5-Bromo-1H-Indazole-6-Carboxylate
CAS: 1000342-30-2 | C9H7BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1000342-30-2
Molecular Formula:
C9H7BrN2O2
Molecular Mass:
255.07 g/mol
Names and Synonyms:
Methyl 5-Bromo-1H-Indazole-6-Carboxylate
1H-Indazole-6-carboxylic acid, 5-bromo-, methyl ester
Methyl 5-bromo-1H-indazole-6-carboxylate
Identifiers:
SMILES:
COC(=O)c1cc2n[nH]cc2cc1Br
InChI:
InChI=1S/C9H7BrN2O2/c1-14-9(13)6-3-8-5(2-7(6)10)4-11-12-8/h2-4H,1H3,(H,11,12)
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 | 255.07 g/mol | CAS Common Chemistry |
| 255.071 g/mol | RDKit | |
| 253.969089564 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=2NN=CC2C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrN2O2/c1-14-9(13)6-3-8-5(2-7(6)10)4-11-12-8/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OMGXGABLIDYSNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-bromo-1H-indazole-6-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.98 Ų | RDKit |
| LogP | 2.112 | RDKit |
| Molar Refractivity | 55.13320000000001 | RDKit |
