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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 Weight:
147.13299999999995 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isatin None | Legacy Database |
| cas-canonical-smile | O=C1NC=2C=CC=CC2C1=O None | Legacy Database |
| cas-inchi | InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 203 °C (decomp) None | Legacy Database |
| cas-name | Isatin None | Legacy Database |
| wikipedia-name | Isatin None | Legacy Database |
| LogP | 0.8213999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.17 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.40220000000001 | RDKit |
