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Molecule
6-Bromo-4-Methoxy-1H-Indole
CAS: 393553-57-6 · C9H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393553-57-6
- Molecular Formula
- C9H8BrNO
- Molecular Mass
- 226.07 g/mol
Identifiers
CAS Registry Number
393553-57-6
SMILES
COc1cc(Br)cc2[nH]ccc12
InChI Key
WPFDDPXFOMVGIN-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrNO/c1-12-9-5-6(10)4-8-7(9)2-3-11-8/h2-5,11H,1H3
Names and Synonyms
- 6-Bromo-4-Methoxy-1H-Indole Synonym
- 1H-Indole, 6-bromo-4-methoxy- Synonym
- 6-Bromo-4-methoxy-1H-indole Synonym
- 6-Bromo-4-methoxyindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.07 g/mol | CAS Common Chemistry |
| 226.073 g/mol | RDKit | |
| 227.081 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=C(OC)C=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrNO/c1-12-9-5-6(10)4-8-7(9)2-3-11-8/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPFDDPXFOMVGIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-4-methoxy-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.02 Ų | RDKit |
| LogP | 2.939 | RDKit |
| Molar Refractivity | 52.55070000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 224.978925976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 226.07 g/mol. Edit any field — others recompute live.
