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Isatin Β-Oxime
CAS: 607-28-3 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607-28-3
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
Isatin Β-Oxime
1H-Indole-2,3-dione, 3-oxime
Indole-2,3-dione, 3-oxime
Isatin, 3-oxime
Isatin β-oxime
NSC 9355
3-(Hydroxyimino)indolin-2-one
Identifiers:
SMILES:
O=C1Nc2ccccc2C1=NO
InChI:
InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)
Key Properties
Melting Point
217 °C @ Solvent: Ethanol, 50%
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 | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C1=NO | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LNMAXZZQNSPQSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C @ Solvent: Ethanol, 50% | CAS Common Chemistry |
| Name | Isatin β-oxime | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.69 Ų | RDKit |
| LogP | 0.817 | RDKit |
| Molar Refractivity | 43.3952 | RDKit |
