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Molecule
1-(3-Hydroxy-1H-Indol-1-Yl)Ethanone
CAS: 33025-60-4 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33025-60-4
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
33025-60-4
SMILES
CC(=O)n1cc(O)c2ccccc21
InChI Key
NNJXIAOPPYUVAX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3
Names and Synonyms
- 1-(3-Hydroxy-1H-Indol-1-Yl)Ethanone Systematic Name
- Ethanone, 1-(3-hydroxy-1H-indol-1-yl)- Synonym
- 1H-Indol-3-ol, 1-acetyl- Synonym
- Indoxyl, 1-acetyl- Synonym
- 1-(3-Hydroxy-1H-indol-1-yl)ethanone Synonym
- N-Acetylindol-3-ol Synonym
- 1-(3-Hydroxyindol-1-yl)ethanone Synonym
- 1-Acetyl-3-hydroxyindole Synonym
- N-Acetyl-3-hydroxyindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| 42.23 Ų | RDKit | |
| LogP | 2.0069999999999997 | RDKit |
| 2.007 | RDKit | |
| Molar Refractivity | 49.90330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
