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1-Methylisatin
CAS: 2058-74-4 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2058-74-4
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
1-Methylisatin
1H-Indole-2,3-dione, 1-methyl-
Indole-2,3-dione, 1-methyl-
Isatin, 1-methyl-
1-Methyl-1H-indole-2,3-dione
1-Methylisatin
N-Methylisatin
OL 57
1-Methyl-2,3-indolinedione
1-Methylindole-2,3-dione
N-Methylindoline-2,3-dione
NSC 42449
N-Methyl-indole-2,3-dione
1-Methyl-2,3-dioxoindole
1-Methyl-2,3-dihydro-1H-indole-2,3-dione
Identifiers:
SMILES:
CN1C(=O)C(=O)c2ccccc21
InChI:
InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
Key Properties
Melting Point
130-133 °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=C1C(=O)N(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCYBVWFTGAZHGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-133 °C | CAS Common Chemistry |
| Name | 1-Methylisatin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 0.8457000000000001 | RDKit |
| Molar Refractivity | 44.18250000000002 | RDKit |
