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Molecule
4-(5-Nitropyridin-2-Yl)Piperazine
CAS: 82205-58-1 · C9H12N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82205-58-1
- Molecular Formula
- C9H12N4O2
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
82205-58-1
SMILES
O=[N+]([O-])c1ccc(N2CCNCC2)nc1
InChI Key
YEPRCPIKTUGVHG-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(5-Nitropyridin-2-Yl)Piperazine Synonym
- N-(5-Nitropyridin-2-yl)piperazine Synonym
- Piperazine, 1-(5-nitro-2-pyridinyl)- Synonym
- Piperazine, 1-(5-nitro-2-pyridyl)- Synonym
- 1-(5-Nitro-2-pyridinyl)piperazine Synonym
- 5-Nitro-2-piperazinylpyridine Synonym
- 1-(5-Nitropyridin-2-yl)piperazine Synonym
- 4-(5-Nitropyridin-2-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.22099999999998 g/mol | RDKit | |
| 208.221 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 |
| 71.3 Ų | RDKit | |
| 65.7 Ų | chempirical lib | |
| LogP | 0.3993999999999998 | RDKit |
| 0.3994 | RDKit | |
| Molar Refractivity | 55.97410000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 208.096025624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
External Resources
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MW = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N4O2.
