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1-(3-Hydroxy-1H-Indol-1-Yl)Ethanone
CAS: 33025-60-4 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33025-60-4
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
1-(3-Hydroxy-1H-Indol-1-Yl)Ethanone
Ethanone, 1-(3-hydroxy-1H-indol-1-yl)-
1H-Indol-3-ol, 1-acetyl-
Indoxyl, 1-acetyl-
1-(3-Hydroxy-1H-indol-1-yl)ethanone
N-Acetylindol-3-ol
1-(3-Hydroxyindol-1-yl)ethanone
1-Acetyl-3-hydroxyindole
N-Acetyl-3-hydroxyindole
Identifiers:
SMILES:
CC(=O)n1cc(O)c2ccccc21
InChI:
InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3
Key Properties
Melting Point
136 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C=C(O)C=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNJXIAOPPYUVAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | 1-(3-Hydroxy-1H-indol-1-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| LogP | 2.0069999999999997 | RDKit |
| Molar Refractivity | 49.90330000000002 | RDKit |
