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Acetylisatin
CAS: 574-17-4 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
574-17-4
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
Acetylisatin
1H-Indole-2,3-dione, 1-acetyl-
Indole-2,3-dione, 1-acetyl-
Isatin, 1-acetyl-
1-Acetyl-1H-indole-2,3-dione
Acetylisatin
1-Acetylisatin
N-Acetylisatin
1-Acetyl-2,3-dioxoindole
1-Acetylindole-2,3-dione
NSC 2761
N-Acetyl-indole-2,3-dione
1-Acetylindoline-2,3-dione
1-Acetyl-2,3-dihydro-1H-indole-2,3-dione
Identifiers:
SMILES:
CC(=O)N1C(=O)C(=O)c2ccccc21
InChI:
InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
Key Properties
Melting Point
141 °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 | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 g/mol | RDKit | |
| 189.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)N(C(=O)C)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPGDEHBASRKTDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Acetylisatin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | 0.7624000000000001 | RDKit |
| Molar Refractivity | 48.93950000000002 | RDKit |
