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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
Names and Synonyms:
Benzamide, 5-Chloro-N-(2-Chloro-4-Nitrophenyl)-2-Hydroxy-, Compd. With Piperazine (1:?)
Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with piperazine (1:?)
Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with piperazine
Piperazine, compd. with 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
Niclosamide piperazine salt
Identifiers:
SMILES:
C1CNCCN1.O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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6
5
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.26 g/mol | CAS Common Chemistry |
| 413.2610000000001 g/mol | RDKit | |
| 412.070510416 g/mol | RDKit | |
| 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 |
| LogP | 3.4227000000000007 | RDKit |
| Molar Refractivity | 105.78840000000002 | RDKit |
