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Molecule
4-Bromo-1H-Indole-6-Carbonitrile
CAS: 374633-29-1 · C9H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 374633-29-1
- Molecular Formula
- C9H5BrN2
- Molecular Mass
- 221.06 g/mol
Identifiers
CAS Registry Number
374633-29-1
SMILES
N#Cc1cc(Br)c2cc[nH]c2c1
InChI Key
LIXMZLHXLYDHRO-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrN2/c10-8-3-6(5-11)4-9-7(8)1-2-12-9/h1-4,12H
Names and Synonyms
- 4-Bromo-1H-Indole-6-Carbonitrile Systematic Name
- 1H-Indole-6-carbonitrile, 4-bromo- Synonym
- 4-Bromo-1H-indole-6-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.06 g/mol | CAS Common Chemistry |
| 221.05700000000002 g/mol | RDKit | |
| 221.057 g/mol | RDKit | |
| 222.065 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(Br)C=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrN2/c10-8-3-6(5-11)4-9-7(8)1-2-12-9/h1-4,12H | CAS Common Chemistry |
| InChI Key | InChIKey=LIXMZLHXLYDHRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1H-indole-6-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 2.802080000000001 | RDKit |
| 2.8021 | RDKit | |
| Molar Refractivity | 50.71370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 221.06 g/mol. Edit any field — others recompute live.
