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5,6-Dimethoxyindole
CAS: 14430-23-0 | C10H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14430-23-0
Molecular Formula:
C10H11NO2
Molecular Mass:
177.20 g/mol
Names and Synonyms:
5,6-Dimethoxyindole
1H-Indole, 5,6-dimethoxy-
Indole, 5,6-dimethoxy-
5,6-Dimethoxy-1H-indole
5,6-Dimethoxyindole
5,6-Methoxyindole
Identifiers:
SMILES:
COc1cc2cc[nH]c2cc1OC
InChI:
InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
Key Properties
Melting Point
149-152 °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 | 177.20 g/mol | CAS Common Chemistry |
| 177.20299999999997 g/mol | RDKit | |
| 177.078978592 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 51.402700000000024 | RDKit |
