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4-[4-(4-Nitrophenyl)-1-Piperazinyl]Phenol
CAS: 112559-81-6 | C16H17N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112559-81-6
Molecular Formula:
C16H17N3O3
Molecular Mass:
299.33 g/mol
Names and Synonyms:
4-[4-(4-Nitrophenyl)-1-Piperazinyl]Phenol
Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-
4-[4-(4-Nitrophenyl)-1-piperazinyl]phenol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChI:
InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2
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 |
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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 | 299.33 g/mol | CAS Common Chemistry |
| 299.3300000000001 g/mol | RDKit | |
| 299.126991404 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N2CCN(C3=CC=C(O)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BNHYDULILNJFFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-(4-Nitrophenyl)-1-piperazinyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.85000000000001 Ų | RDKit |
| LogP | 2.6270000000000007 | RDKit |
| Molar Refractivity | 85.62920000000004 | RDKit |
