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Molecule
5,6-Dimethoxyindole
CAS: 14430-23-0 · C10H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14430-23-0
- Molecular Formula
- C10H11NO2
- Molecular Mass
- 177.20 g/mol
Identifiers
CAS Registry Number
14430-23-0
SMILES
COc1cc2cc[nH]c2cc1OC
InChI Key
QODBZRNBPUPLEZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
Names and Synonyms
- 5,6-Dimethoxyindole Synonym
- 1H-Indole, 5,6-dimethoxy- Synonym
- Indole, 5,6-dimethoxy- Synonym
- 5,6-Dimethoxy-1H-indole Synonym
- 5,6-Dimethoxyindole Synonym
- 5,6-Methoxyindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.20 g/mol | CAS Common Chemistry |
| 177.20299999999997 g/mol | RDKit | |
| 177.203 g/mol | RDKit | |
| 178.211 g/mol | chempirical lib | |
| Canonical SMILES | O(C1=CC=2C=CNC2C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QODBZRNBPUPLEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-152 °C | CAS Common Chemistry |
| Name | 5,6-Dimethoxyindole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.25 Ų | RDKit |
| LogP | 2.1851000000000003 | RDKit |
| 2.1851 | RDKit | |
| Molar Refractivity | 51.402700000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 177.078978592 g/mol | RDKit |
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 = 177.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO2.
