Back to Search
Molecule
1-(1H-Indol-1-Yl)Ethanone
CAS: 576-15-8 · C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 576-15-8
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
576-15-8
SMILES
CC(=O)n1ccc2ccccc21
InChI Key
UUCUQJHYUPXDHN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
Names and Synonyms
- 1-(1H-Indol-1-Yl)Ethanone Systematic Name
- Ethanone, 1-(1H-indol-1-yl)- Synonym
- Indole, 1-acetyl- Synonym
- 1H-Indole, 1-acetyl- Synonym
- 1-(1H-Indol-1-yl)ethanone Synonym
- N-Acetylindole Synonym
- 1-Acetylindole Synonym
- NSC 521758 Synonym
- 1-(1H-Indol-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 160.196 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.387 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(N1C=CC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUCUQJHYUPXDHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | 1-(1H-Indol-1-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.3014 | RDKit |
| Molar Refractivity | 48.238500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
| Boiling Point | 135 °C @ 6-6.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 159.19 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
