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Molecule
Methyl 5-Bromo-1H-Indazole-6-Carboxylate
CAS: 1000342-30-2 · C9H7BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1000342-30-2
- Molecular Formula
- C9H7BrN2O2
- Molecular Mass
- 255.07 g/mol
Identifiers
CAS Registry Number
1000342-30-2
SMILES
COC(=O)c1cc2n[nH]cc2cc1Br
InChI Key
OMGXGABLIDYSNN-UHFFFAOYSA-N
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)
Names and Synonyms
- Methyl 5-Bromo-1H-Indazole-6-Carboxylate Common Name
- 1H-Indazole-6-carboxylic acid, 5-bromo-, methyl ester Synonym
- Methyl 5-bromo-1H-indazole-6-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.07 g/mol | CAS Common Chemistry |
| 255.071 g/mol | RDKit | |
| 256.079 g/mol | chempirical lib | |
| 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 |
| 50.66 Ų | chempirical lib | |
| LogP | 2.112 | RDKit |
| Molar Refractivity | 55.13320000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 253.969089564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 255.07 g/mol. Edit any field — others recompute live.
