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5,7-Dimethylisatin
CAS: 39603-24-2 | C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39603-24-2
Molecular Formula:
C10H9NO2
Molecular Mass:
175.19 g/mol
Names and Synonyms:
5,7-Dimethylisatin
1H-Indole-2,3-dione, 5,7-dimethyl-
Isatin, 5,7-dimethyl-
5,7-Dimethyl-1H-indole-2,3-dione
5,7-Dimethylisatin
5,7-Dimethylindoline-2,3-dione
5,7-Dimethyl-2,3-dihydro-2,3-dioxoindole
Identifiers:
SMILES:
Cc1cc(C)c2c(c1)C(=O)C(=O)N2
InChI:
InChI=1S/C10H9NO2/c1-5-3-6(2)8-7(4-5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13)
Key Properties
Melting Point
242 °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=C1NC=2C(=CC(=CC2C)C)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-5-3-6(2)8-7(4-5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HFZSCCJTJGWTDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | 5,7-Dimethylisatin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.4382399999999997 | RDKit |
| Molar Refractivity | 48.87620000000001 | RDKit |
