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5,6-Dihydroxyindole
CAS: 3131-52-0 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3131-52-0
Molecular Formula:
C8H7NO2
Molecular Weight:
149.14899999999997 g/mol
Names and Synonyms:
5,6-Dihydroxyindole
1H-Indole-5,6-diol
Indole-5,6-diol
Dopamine lutine
5,6-Dihydroxyindole
Indolylquinol
Identifiers:
SMILES:
Oc1cc2cc[nH]c2cc1O
InChI:
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5791 | RDKit |
| cas-canonical-smile | OC1=CC=2C=CNC2C=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H None | Legacy Database |
| cas-inchi-key | InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 140 °C (decomp) None | Legacy Database |
| cas-name | 5,6-Dihydroxyindole None | Legacy Database |
| molecular_mass | 149.15 g/mol | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.62830000000001 | RDKit |
