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Molecule
5-Hydroxyoxindole
CAS: 3416-18-0 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3416-18-0
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
3416-18-0
SMILES
O=C1Cc2cc(O)ccc2N1
InChI Key
ZGTUSQAQXWSMDW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)
Names and Synonyms
- 5-Hydroxyoxindole Synonym
- 2H-Indol-2-one, 1,3-dihydro-5-hydroxy- Synonym
- 2-Indolinone, 5-hydroxy- Synonym
- Oxindole, 5-hydroxy- Synonym
- 1,3-Dihydro-5-hydroxy-2H-indol-2-one Synonym
- 5-Hydroxyoxindole Synonym
- 5-Hydroxyindolin-2-one 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 | |
| Canonical SMILES | O=C1NC2=CC=C(O)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGTUSQAQXWSMDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Hydroxyoxindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.8867999999999998 | RDKit |
| 0.8868 | RDKit | |
| Molar Refractivity | 40.440500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
