Back to Search
Isatin
CAS: 91-56-5 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-56-5
Molecular Formula:
C8H5NO2
Molecular Mass:
147.13 g/mol
Names and Synonyms:
Isatin
1H-Indole-2,3-dione
Indole-2,3-dione
o-Aminobenzoylformic anhydride
2,3-Diketoindoline
2,3-Dioxoindoline
2,3-Indolinedione
Isatic acid lactam
Isatin
Isatinic acid anhydride
Pseudoisatin
2,3-Dioxo-2,3-dihydroindole
Isatine
2,3-Dihydro-1H-indole-2,3-dione
2,3-Indolindione
NSC 9262
2,3-Dihydroindole-2,3-dione
Identifiers:
SMILES:
O=C1Nc2ccccc2C1=O
InChI:
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
Key Properties
Melting Point
203 °C (decomp)
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 | 147.13 g/mol | CAS Common Chemistry |
| 147.13299999999995 g/mol | RDKit | |
| 147.0320284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isatin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C (decomp) | CAS Common Chemistry |
| Name | Isatin | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.8213999999999999 | RDKit |
| Molar Refractivity | 39.40220000000001 | RDKit |
