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Molecule
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 Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
29539-03-5
SMILES
Oc1cc2c(cc1O)NCC2
InChI Key
VGSVNUGKHOVSPK-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2
Names and Synonyms
- 5,6-Dihydroxyindoline Synonym
- 1H-Indole-5,6-diol, 2,3-dihydro- Synonym
- 5,6-Indolinediol Synonym
- 2,3-Dihydro-1H-indole-5,6-diol Synonym
- 5,6-Dihydroxyindoline Synonym
- Leucodopaminochrome Synonym
- Leukodopaminechrome Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C2NCCC2=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6-Dihydroxyindoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.49 Ų | RDKit |
| LogP | 1.0657999999999999 | RDKit |
| 1.0658 | RDKit | |
| Molar Refractivity | 41.96530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
