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Molecule
5-Bromo-1H-Indole-3-Carboxylic Acid
CAS: 10406-06-1 · C9H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10406-06-1
- Molecular Formula
- C9H6BrNO2
- Molecular Mass
- 240.06 g/mol
Identifiers
CAS Registry Number
10406-06-1
SMILES
O=C(O)c1c[nH]c2ccc(Br)cc12
InChI Key
JVZMBSGNSAHFCY-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
Names and Synonyms
- 5-Bromo-1H-Indole-3-Carboxylic Acid Systematic Name
- 1H-Indole-3-carboxylic acid, 5-bromo- Synonym
- Indole-3-carboxylic acid, 5-bromo- Synonym
- 5-Bromo-1H-indole-3-carboxylic acid Synonym
- 5-Bromoindole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.06 g/mol | CAS Common Chemistry |
| 240.05599999999998 g/mol | RDKit | |
| 240.056 g/mol | RDKit | |
| 241.064 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JVZMBSGNSAHFCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 2.6286000000000005 | RDKit |
| 2.6286 | RDKit | |
| Molar Refractivity | 52.958000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.958190532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
External Resources
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MW = 240.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO2.
