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Molecule
5-Bromo-1H-Indole-3-Acetamide
CAS: 196081-79-5 · C10H9BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 196081-79-5
- Molecular Formula
- C10H9BrN2O
- Molecular Mass
- 253.10 g/mol
Identifiers
CAS Registry Number
196081-79-5
SMILES
N=C(O)Cc1c[nH]c2ccc(Br)cc12
InChI Key
DVPBWLLOGOINDW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrN2O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-2,4-5,13H,3H2,(H2,12,14)
Names and Synonyms
- 5-Bromo-1H-Indole-3-Acetamide Systematic Name
- 1H-Indole-3-acetamide, 5-bromo- Synonym
- 5-Bromo-1H-indole-3-acetamide Synonym
- NSC 88146 Synonym
- 2-(5-Bromo-1H-indol-3-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.10 g/mol | CAS Common Chemistry |
| 253.099 g/mol | RDKit | |
| 254.107 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)CC1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrN2O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-2,4-5,13H,3H2,(H2,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DVPBWLLOGOINDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-acetamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.87 Ų | RDKit |
| LogP | 3.0081700000000007 | RDKit |
| 3.0082 | RDKit | |
| Molar Refractivity | 60.05820000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 251.989825008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 253.10 g/mol. Edit any field — others recompute live.
