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6-Methoxy-1H-Indole-3-Acetonitrile
CAS: 23084-35-7 | C11H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23084-35-7
Molecular Formula:
C11H10N2O
Molecular Mass:
186.21 g/mol
Names and Synonyms:
6-Methoxy-1H-Indole-3-Acetonitrile
1H-Indole-3-acetonitrile, 6-methoxy-
Indole-3-acetonitrile, 6-methoxy-
6-Methoxy-1H-indole-3-acetonitrile
2-(6-Methoxy-1H-indol-3-yl)acetonitrile
Identifiers:
SMILES:
COc1ccc2c(CC#N)c[nH]c2c1
InChI:
InChI=1S/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3
Key Properties
Melting Point
111-112 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 186.21 g/mol | CAS Common Chemistry |
| 186.214 g/mol | RDKit | |
| 186.07931294 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CNC=2C=C(OC)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXDMKKKJRXIVNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 6-Methoxy-1H-indole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.809999999999995 Ų | RDKit |
| LogP | 2.2425800000000002 | RDKit |
| Molar Refractivity | 54.16770000000002 | RDKit |
