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5-Methoxyisatin
CAS: 39755-95-8 | C9H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39755-95-8
Molecular Formula:
C9H7NO3
Molecular Mass:
177.16 g/mol
Names and Synonyms:
5-Methoxyisatin
1H-Indole-2,3-dione, 5-methoxy-
Indole-2,3-dione, 5-methoxy-
Isatin, 5-methoxy-
5-Methoxy-1H-indole-2,3-dione
5-Methoxyisatin
5-Methoxyindole-2,3-dione
NSC 88052
5-Methoxyindoline-2,3-dione
Identifiers:
SMILES:
COc1ccc2c(c1)C(=O)C(=O)N2
InChI:
InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
Key Properties
Melting Point
201-202 °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 | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| 177.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(OC)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DMHGXMPXHPOXBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | 5-Methoxyisatin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.400000000000006 Ų | RDKit |
| LogP | 0.8299999999999998 | RDKit |
| Molar Refractivity | 45.95420000000001 | RDKit |
