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Molecule
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
Identifiers
CAS Registry Number
91-56-5
SMILES
O=C1Nc2ccccc2C1=O
InChI Key
JXDYKVIHCLTXOP-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
Names and Synonyms
- Isatin Synonym
- 1H-Indole-2,3-dione Synonym
- Indole-2,3-dione Synonym
- o-Aminobenzoylformic anhydride Synonym
- 2,3-Diketoindoline Synonym
- 2,3-Dioxoindoline Synonym
- 2,3-Indolinedione Synonym
- Isatic acid lactam Synonym
- Isatin Synonym
- Isatinic acid anhydride Synonym
- Pseudoisatin Synonym
- 2,3-Dioxo-2,3-dihydroindole Synonym
- Isatine Synonym
- 2,3-Dihydro-1H-indole-2,3-dione Synonym
- 2,3-Indolindione Synonym
- NSC 9262 Synonym
- 2,3-Dihydroindole-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.13299999999995 g/mol | RDKit | |
| 147.133 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 |
| 0.8214 | RDKit | |
| Molar Refractivity | 39.40220000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO2.
