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5,6-Dihydroxyindoline
CAS: 29539-03-5 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29539-03-5
Molecular Formula:
C8H9NO2
Molecular Weight:
151.16499999999996 g/mol
Names and Synonyms:
5,6-Dihydroxyindoline
1H-Indole-5,6-diol, 2,3-dihydro-
5,6-Indolinediol
2,3-Dihydro-1H-indole-5,6-diol
5,6-Dihydroxyindoline
Leucodopaminochrome
Leukodopaminechrome
Identifiers:
SMILES:
Oc1cc2c(cc1O)NCC2
InChI:
InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=C2NCCC2=CC1O | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2 | Legacy Database | |
| cas-inchi-key | InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 5,6-Dihydroxyindoline | Legacy Database | |
| LogP | 1.0657999999999999 | RDKit | |
| Molecular | Molecular Weight | 151.16499999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 52.49 Ų | RDKit |
| Molar | Molar Refractivity | 41.96530000000001 | RDKit |
