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1-(2-Nitrophenyl)Piperazine
CAS: 59084-06-9 | C10H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59084-06-9
Molecular Formula:
C10H13N3O2
Molecular Mass:
207.23 g/mol
Names and Synonyms:
1-(2-Nitrophenyl)Piperazine
Piperazine, 1-(2-nitrophenyl)-
Piperazine, 1-(o-nitrophenyl)-
1-(2-Nitrophenyl)piperazine
N-(2-Nitrophenyl)piperazine
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1N1CCNCC1
InChI:
InChI=1S/C10H13N3O2/c14-13(15)10-4-2-1-3-9(10)12-7-5-11-6-8-12/h1-4,11H,5-8H2
Key Properties
Boiling Point
120-126 °C @ Press: 0.1 Torr
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 |
| 207.23299999999992 g/mol | RDKit | |
| 207.100776656 g/mol | RDKit | |
| Boiling Point | 120-126 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N3O2/c14-13(15)10-4-2-1-3-9(10)12-7-5-11-6-8-12/h1-4,11H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YJRCDSXLKPERNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-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 | 1.0043999999999997 | RDKit |
| Molar Refractivity | 58.179100000000034 | RDKit |
