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3-Formyl-1H-Indole-5-Carbonitrile
CAS: 17380-18-6 | C10H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17380-18-6
Molecular Formula:
C10H6N2O
Molecular Mass:
170.17 g/mol
Names and Synonyms:
3-Formyl-1H-Indole-5-Carbonitrile
1H-Indole-5-carbonitrile, 3-formyl-
Indole-5-carbonitrile, 3-formyl-
3-Formyl-1H-indole-5-carbonitrile
3-Formyl-5-cyano-1H-indole
5-Cyanoindole-3-carboxaldehyde
Identifiers:
SMILES:
N#Cc1ccc2[nH]cc(C=O)c2c1
InChI:
InChI=1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H
Key Properties
Melting Point
256-258 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.17 g/mol | CAS Common Chemistry |
| 170.171 g/mol | RDKit | |
| 170.048012812 g/mol | RDKit | |
| 171.179 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC=2NC=C(C=O)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H | CAS Common Chemistry |
| InChI Key | InChIKey=NVBCFOQYDFKXJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256-258 °C | CAS Common Chemistry |
| Name | 3-Formyl-1H-indole-5-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.65 Ų | RDKit |
| 41.07 Ų | chempirical lib | |
| LogP | 1.8520799999999997 | RDKit |
| 1.8521 | RDKit | |
| 0.55 | chempirical lib | |
| Molar Refractivity | 48.40120000000001 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.1 | chempirical lib |
Related Molecules
Other compounds with formula C10H6N2O
