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Molecule
5-Bromo-2-Oxindole
CAS: 20870-78-4 · C8H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20870-78-4
- Molecular Formula
- C8H6BrNO
- Molecular Mass
- 212.05 g/mol
Identifiers
CAS Registry Number
20870-78-4
SMILES
O=C1Cc2cc(Br)ccc2N1
InChI Key
VIMNAEVMZXIKFL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
Names and Synonyms
- 5-Bromo-2-Oxindole Synonym
- 2H-Indol-2-one, 5-bromo-1,3-dihydro- Synonym
- 2-Indolinone, 5-bromo- Synonym
- Oxindole, 5-bromo- Synonym
- 5-Bromo-1,3-dihydro-2H-indol-2-one Synonym
- 5-Bromo-2-oxindole Synonym
- 5-Bromo-1,3-dihydroindol-2-one Synonym
- 5-Bromooxindole Synonym
- 5-Bromo-2-oxo-2,3-dihydro-1H-indole Synonym
- 5-Bromo-2,3-dihydroindol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.05 g/mol | CAS Common Chemistry |
| 212.046 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(Br)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VIMNAEVMZXIKFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-oxindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 1.9437 | RDKit |
| Molar Refractivity | 46.47570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 210.963275912 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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200 ppm
180
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| 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.
External Resources
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MW = 212.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNO.
