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4-(5-Nitropyridin-2-Yl)Piperazine
CAS: 82205-58-1 | C9H12N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82205-58-1
Molecular Formula:
C9H12N4O2
Molecular Mass:
208.22 g/mol
Names and Synonyms:
4-(5-Nitropyridin-2-Yl)Piperazine
N-(5-Nitropyridin-2-yl)piperazine
Piperazine, 1-(5-nitro-2-pyridinyl)-
Piperazine, 1-(5-nitro-2-pyridyl)-
1-(5-Nitro-2-pyridinyl)piperazine
5-Nitro-2-piperazinylpyridine
1-(5-Nitropyridin-2-yl)piperazine
4-(5-Nitropyridin-2-yl)piperazine
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(N2CCNCC2)nc1
InChI:
InChI=1S/C9H12N4O2/c14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2
Key Properties
Melting Point
84-85 °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 | 208.22 g/mol | CAS Common Chemistry |
| 208.22099999999998 g/mol | RDKit | |
| 208.096025624 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(C=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N4O2/c14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YEPRCPIKTUGVHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 4-(5-Nitropyridin-2-yl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.30000000000001 Ų | RDKit |
| LogP | 0.3993999999999998 | RDKit |
| Molar Refractivity | 55.97410000000002 | RDKit |
