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Molecule
Indole-5-Carbonitrile
CAS: 15861-24-2 · C9H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15861-24-2
- Molecular Formula
- C9H6N2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
15861-24-2
SMILES
N#Cc1ccc2[nH]ccc2c1
InChI Key
YHYLDEVWYOFIJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H
Names and Synonyms
- Indole-5-Carbonitrile Synonym
- 1H-Indole-5-carbonitrile Synonym
- Indole-5-carbonitrile Synonym
- 5-Cyanoindole Synonym
- 5-Cyano-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.16099999999997 g/mol | RDKit | |
| 142.161 g/mol | RDKit | |
| 143.169 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H | CAS Common Chemistry |
| InChI Key | InChIKey=YHYLDEVWYOFIJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C | CAS Common Chemistry |
| Name | Indole-5-carbonitrile | 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 | 2 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 2.03958 | RDKit |
| 2.0396 | RDKit | |
| Molar Refractivity | 43.01370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.053098192 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 = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2.
