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N-Iodosuccinimide
CAS: 516-12-1 | C4H4INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
516-12-1
Molecular Formula:
C4H4INO2
Molecular Mass:
224.98 g/mol
Names and Synonyms:
N-Iodosuccinimide
2,5-Pyrrolidinedione, 1-iodo-
Succinimide, N-iodo-
1-Iodo-2,5-pyrrolidinedione
N-Iodosuccinimide
NIS
Succiniodimide
Identifiers:
SMILES:
O=C1CCC(=O)N1I
InChI:
InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2
Key Properties
Melting Point
200-201 °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 | 224.98 g/mol | CAS Common Chemistry |
| 224.985 g/mol | RDKit | |
| 224.928676368 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Iodosuccinimide | CAS Common Chemistry |
| Canonical SMILES | O=C1N(I)C(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQZMLBORDGWNPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | N-Iodosuccinimide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 0.48540000000000005 | RDKit |
| Molar Refractivity | 35.107 | RDKit |
