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1-Acetylindoline
CAS: 16078-30-1 | C10H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16078-30-1
Molecular Formula:
C10H11NO
Molecular Mass:
161.20 g/mol
Names and Synonyms:
1-Acetylindoline
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-
Indoline, 1-acetyl-
1H-Indole, 1-acetyl-2,3-dihydro-
1-(2,3-Dihydro-1H-indol-1-yl)ethanone
1-Acetylindoline
N-Acetylindoline
1-Acetyl-2,3-dihydro-1H-indole
1-(2,3-Dihydroindol-1-yl)ethanone
1-(Indolin-1-yl)ethanone
1-(Indolin-1-yl)ethan-1-one
1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)N1CCc2ccccc21
InChI:
InChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
Key Properties
Boiling Point
125-130 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
102-103 °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 | 161.20 g/mol | CAS Common Chemistry |
| 161.204 g/mol | RDKit | |
| 161.084063972 g/mol | RDKit | |
| Boiling Point | 125-130 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C=2C=CC=CC2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNTCWULFNYNFGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | 1-Acetylindoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.5956000000000001 | RDKit |
| Molar Refractivity | 48.17300000000003 | RDKit |
