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Molecule
1H-Indole-4-Carboxylic Acid, 6-Bromo-, Methyl Ester
CAS: 107650-22-6 · C10H8BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107650-22-6
- Molecular Formula
- C10H8BrNO2
- Molecular Mass
- 254.08 g/mol
Identifiers
CAS Registry Number
107650-22-6
SMILES
COC(=O)c1cc(Br)cc2[nH]ccc12
InChI Key
KPFSQBKJYHWFME-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3
Names and Synonyms
- 1H-Indole-4-Carboxylic Acid, 6-Bromo-, Methyl Ester Systematic Name
- 1H-Indole-4-carboxylic acid, 6-bromo-, methyl ester Synonym
- Methyl 6-bromoindole-4-carboxylate Synonym
- Methyl 6-bromo-1H-indole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.08 g/mol | CAS Common Chemistry |
| 254.083 g/mol | RDKit | |
| 255.091 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=C(Br)C=C2NC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPFSQBKJYHWFME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indole-4-carboxylic acid, 6-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 2.7170000000000005 | RDKit |
| 2.717 | RDKit | |
| Molar Refractivity | 57.338200000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 252.973840596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 254.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8BrNO2.
