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Molecule
Benzamide, 5-Chloro-N-(2-Chloro-4-Nitrophenyl)-2-Hydroxy-, Compd. With Piperazine (1:?)
CAS: 34892-17-6 · C17H18Cl2N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34892-17-6
- Molecular Formula
- C17H18Cl2N4O4
- Molecular Mass
- 413.26 g/mol
Identifiers
CAS Registry Number
34892-17-6
SMILES
C1CNCCN1.O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
InChI Key
IAIUNINVFIUGNZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Cl2N2O4.C4H10N2/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;1-2-6-4-3-5-1/h1-6,18H,(H,16,19);5-6H,1-4H2
Names and Synonyms
- Benzamide, 5-Chloro-N-(2-Chloro-4-Nitrophenyl)-2-Hydroxy-, Compd. With Piperazine (1:?) Synonym
- Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with piperazine (1:?) Synonym
- Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with piperazine Synonym
- Piperazine, compd. with 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide Synonym
- Niclosamide piperazine salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.26 g/mol | CAS Common Chemistry |
| 413.2610000000001 g/mol | RDKit | |
| 413.261 g/mol | RDKit | |
| 413.255 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1Cl)N(=O)=O)C2=CC(Cl)=CC=C2O.N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Cl2N2O4.C4H10N2/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;1-2-6-4-3-5-1/h1-6,18H,(H,16,19);5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAIUNINVFIUGNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with piperazine (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.02 Ų | RDKit |
| 115.18 Ų | chempirical lib | |
| LogP | 3.4227000000000007 | RDKit |
| 3.4227 | RDKit | |
| Molar Refractivity | 105.78840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 412.070510416 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 |
|---|
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.
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MW = 413.26 g/mol. Edit any field — others recompute live.
