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1-(4-Nitrophenyl)Piperazine
CAS: 6269-89-2 | C10H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6269-89-2
Molecular Formula:
C10H13N3O2
Molecular Mass:
207.23 g/mol
Names and Synonyms:
1-(4-Nitrophenyl)Piperazine
Piperazine, 1-(4-nitrophenyl)-
Piperazine, 1-(p-nitrophenyl)-
1-(4-Nitrophenyl)piperazine
1-(p-Nitrophenyl)piperazine
N-(4-Nitrophenyl)piperazine
NSC 148473
NSC 33874
N-(p-Nitrophenyl)piperazine
1-(4-Nitrophenyl)piperiazine
4-(Piperazin-1-yl)-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChI:
InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2
Key Properties
Melting Point
135 °C
CAS Common Chemistry
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 |
|---|
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 | 207.23 g/mol | CAS Common Chemistry |
| 207.23299999999998 g/mol | RDKit | |
| 207.100776656 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VWOJSRICSKDKAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.410000000000004 Ų | RDKit |
| LogP | 1.0044 | RDKit |
| Molar Refractivity | 58.17910000000003 | RDKit |
