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Molecule
5-Methoxy-2-Methylindole
CAS: 1076-74-0 · C10H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1076-74-0
- Molecular Formula
- C10H11NO
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
1076-74-0
SMILES
COc1ccc2[nH]c(C)cc2c1
InChI Key
VSWGLJOQFUMFOQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
Names and Synonyms
- 5-Methoxy-2-Methylindole Synonym
- 1H-Indole, 5-methoxy-2-methyl- Synonym
- Indole, 5-methoxy-2-methyl- Synonym
- 5-Methoxy-2-methyl-1H-indole Synonym
- 2-Methyl-5-methoxyindole Synonym
- 5-Methoxy-2-methylindole Synonym
- NSC 63817 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.204 g/mol | RDKit | |
| 162.212 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC=2NC(=CC2C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSWGLJOQFUMFOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-methylindole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.02 Ų | RDKit |
| LogP | 2.4849200000000007 | RDKit |
| 2.4849 | RDKit | |
| Molar Refractivity | 49.58770000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 161.084063972 g/mol | RDKit |
| Boiling Point | 140-145 °C @ 0.9-1.5 Torr | CAS Common Chemistry |
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 = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO.
