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7-Methylisatin
CAS: 1127-59-9 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1127-59-9
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
7-Methylisatin
1H-Indole-2,3-dione, 7-methyl-
Indole-2,3-dione, 7-methyl-
Isatin, 7-methyl-
7-Methyl-1H-indole-2,3-dione
7-Methylisatin
7-Methyl-2,3-indolinedione
NSC 3161
7-Methyl-2,3-dihydro-2,3-dioxoindole
Identifiers:
SMILES:
Cc1cccc2c1NC(=O)C2=O
InChI:
InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
Key Properties
Melting Point
212 °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 | 161.16 g/mol | CAS Common Chemistry |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C(=CC=CC2C)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UEHZKEABUOAZSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | 7-Methylisatin | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.12982 | RDKit |
| Molar Refractivity | 44.13920000000001 | RDKit |
