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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 Mass
- 327.12 g/mol
Identifiers
CAS Registry Number
50-65-7
SMILES
O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
InChI Key
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Niclosamide Common Name
- Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy- Synonym
- Salicylanilide, 2′,5-dichloro-4′-nitro- Synonym
- 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide Synonym
- Bayluscid Synonym
- 5-Chloro-2′-chloro-4′-nitrosalicylanilide Synonym
- N-(2-Chloro-4-nitrophenyl)-5-chlorosalicylamide Synonym
- 2′,5-Dichloro-4′-nitrosalicylanilide Synonym
- HL 2447 Synonym
- 2-Hydroxy-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide Synonym
- Iomesan Synonym
- Niclosamide Synonym
- Phenasal Synonym
- Vermitin Synonym
- Yomesan Synonym
- 2-Chloro-4-nitrophenylamide-6-chlorosalicylic acid Synonym
- Fenasal Synonym
- N-(2′-Chloro-4′-nitrophenyl)-5-chlorosalicylamide Synonym
- Mansonil Synonym
- Radeverm Synonym
- 5-Chloro-N-(2′-chloro-4′-nitrophenyl)salicylamide Synonym
- Bayer 2353 Synonym
- Lintex Synonym
- Nasemo Synonym
- Sulqui Synonym
- Tredemine Synonym
- Sagimid Synonym
- Devermin Synonym
- Devermine Synonym
- Cestocid Synonym
- Mato Synonym
- Vermitid Synonym
- Helmiantin Synonym
- Fedal-Telmin Synonym
- BAY 2353 Synonym
- Zestocarp Synonym
- WR 46234 Synonym
- Utosamide Synonym
- Niclocide Synonym
- Cestocide Synonym
- Ruby Synonym
- NSC 178296 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.12 g/mol | CAS Common Chemistry |
| 327.12300000000005 g/mol | RDKit | |
| 327.123 g/mol | RDKit | |
| 327.117 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1Cl)N(=O)=O)C2=CC(Cl)=CC=C2O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=RJMUSRYZPJIFPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-230 °C | CAS Common Chemistry |
| Name | Niclosamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.96000000000001 Ų | RDKit |
| 95.96 Ų | RDKit | |
| 91.12 Ų | chempirical lib | |
| LogP | 4.243500000000002 | RDKit |
| 4.2435 | RDKit | |
| Molar Refractivity | 80.04900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 325.986112096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
