Back to Search
Molecule
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
Identifiers
CAS Registry Number
112559-81-6
SMILES
O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChI Key
BNHYDULILNJFFY-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[4-(4-Nitrophenyl)-1-Piperazinyl]Phenol Systematic Name
- Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]- Synonym
- 4-[4-(4-Nitrophenyl)-1-piperazinyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.33 g/mol | CAS Common Chemistry |
| 299.3300000000001 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 |
| 69.85 Ų | RDKit | |
| 64.55 Ų | chempirical lib | |
| LogP | 2.6270000000000007 | RDKit |
| 2.627 | RDKit | |
| Molar Refractivity | 85.62920000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 299.126991404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 299.33 g/mol. Edit any field — others recompute live.
