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Niclosamide
CAS: 50-65-7 | C13H8Cl2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-65-7
Molecular Formula:
C13H8Cl2N2O4
Molecular Weight:
327.12300000000005 g/mol
Names and Synonyms:
Niclosamide
Common Name
NSC 178296
Synonym
Ruby
Synonym
Cestocide
Synonym
Niclocide
Synonym
Utosamide
Synonym
WR 46234
Synonym
Zestocarp
Synonym
BAY 2353
Synonym
Fedal-Telmin
Synonym
Helmiantin
Synonym
Vermitid
Synonym
Mato
Synonym
Cestocid
Synonym
Devermine
Synonym
Devermin
Synonym
Sagimid
Synonym
Tredemine
Synonym
Sulqui
Synonym
Nasemo
Synonym
Lintex
Synonym
Bayer 2353
Synonym
5-Chloro-N-(2′-chloro-4′-nitrophenyl)salicylamide
Synonym
Radeverm
Synonym
Mansonil
Synonym
N-(2′-Chloro-4′-nitrophenyl)-5-chlorosalicylamide
Synonym
Fenasal
Synonym
2-Chloro-4-nitrophenylamide-6-chlorosalicylic acid
Synonym
Yomesan
Synonym
Vermitin
Synonym
Phenasal
Synonym
Niclosamide
Synonym
Iomesan
Synonym
2-Hydroxy-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide
Synonym
HL 2447
Synonym
2′,5-Dichloro-4′-nitrosalicylanilide
Synonym
N-(2-Chloro-4-nitrophenyl)-5-chlorosalicylamide
Synonym
5-Chloro-2′-chloro-4′-nitrosalicylanilide
Synonym
Bayluscid
Synonym
5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
Synonym
Salicylanilide, 2′,5-dichloro-4′-nitro-
Synonym
Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-
Synonym
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
InChI:
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
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 | 327.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC1=CC=C(C=C1Cl)N(=O)=O)C2=CC(Cl)=CC=C2O None | Legacy Database |
| cas-inchi | InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) None | Legacy Database |
| cas-inchi-key | InChIKey=RJMUSRYZPJIFPJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225-230 °C None | Legacy Database |
| cas-name | Niclosamide None | Legacy Database |
| LogP | 4.243500000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 327.12300000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 325.986112096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 95.96000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 80.04900000000002 | RDKit |