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1H-Indole-6-Carbonitrile
CAS: 15861-36-6 | C9H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15861-36-6
Molecular Formula:
C9H6N2
Molecular Weight:
142.16099999999997 g/mol
Names and Synonyms:
1H-Indole-6-Carbonitrile
1H-Indole-6-carbonitrile
Indole-6-carbonitrile
6-Cyanoindole
Identifiers:
SMILES:
N#Cc1ccc2cc[nH]c2c1
InChI:
InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.16 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=2C=CNC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H None | Legacy Database |
| cas-inchi-key | InChIKey=SZSZDBFJCQKTRG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129-130 °C None | Legacy Database |
| cas-name | 1H-Indole-6-carbonitrile None | Legacy Database |
| LogP | 2.0395799999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 39.58 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.01370000000001 | RDKit |
