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Molecule
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
Identifiers
CAS Registry Number
23084-35-7
SMILES
COc1ccc2c(CC#N)c[nH]c2c1
InChI Key
TXDMKKKJRXIVNO-UHFFFAOYSA-N
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
Names and Synonyms
- 6-Methoxy-1H-Indole-3-Acetonitrile Systematic Name
- 1H-Indole-3-acetonitrile, 6-methoxy- Synonym
- Indole-3-acetonitrile, 6-methoxy- Synonym
- 6-Methoxy-1H-indole-3-acetonitrile Synonym
- 2-(6-Methoxy-1H-indol-3-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.214 g/mol | RDKit | |
| 187.222 g/mol | chempirical lib | |
| 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 |
| 48.81 Ų | RDKit | |
| LogP | 2.2425800000000002 | RDKit |
| 2.2426 | RDKit | |
| Molar Refractivity | 54.16770000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 186.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10N2O.
