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Molecule
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 Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
3131-52-0
SMILES
Oc1cc2cc[nH]c2cc1O
InChI Key
SGNZYJXNUURYCH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
Names and Synonyms
- 5,6-Dihydroxyindole Synonym
- 1H-Indole-5,6-diol Synonym
- Indole-5,6-diol Synonym
- Dopamine lutine Synonym
- 5,6-Dihydroxyindole Synonym
- Indolylquinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.14899999999997 g/mol | RDKit | |
| 149.149 g/mol | RDKit | |
| 150.157 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=2C=CNC2C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H | CAS Common Chemistry |
| InChI Key | InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C (decomp) | CAS Common Chemistry |
| Name | 5,6-Dihydroxyindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.25 Ų | RDKit |
| 52.46 Ų | chempirical lib | |
| LogP | 1.5791 | RDKit |
| Molar Refractivity | 41.62830000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.047678464 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 = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
