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Molecule
1H-Indole-6-Carbonitrile
CAS: 15861-36-6 · C9H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15861-36-6
- Molecular Formula
- C9H6N2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
15861-36-6
SMILES
N#Cc1ccc2cc[nH]c2c1
InChI Key
SZSZDBFJCQKTRG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
Names and Synonyms
- 1H-Indole-6-Carbonitrile Synonym
- 1H-Indole-6-carbonitrile Synonym
- Indole-6-carbonitrile Synonym
- 6-Cyanoindole 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=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H | CAS Common Chemistry |
| InChI Key | InChIKey=SZSZDBFJCQKTRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 1H-Indole-6-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 | 2.0395799999999995 | 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.
