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Molecule
1-(2-Nitrophenyl)Piperazine
CAS: 59084-06-9 · C10H13N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59084-06-9
- Molecular Formula
- C10H13N3O2
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
59084-06-9
SMILES
O=[N+]([O-])c1ccccc1N1CCNCC1
InChI Key
YJRCDSXLKPERNV-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(2-Nitrophenyl)Piperazine Synonym
- Piperazine, 1-(2-nitrophenyl)- Synonym
- Piperazine, 1-(o-nitrophenyl)- Synonym
- 1-(2-Nitrophenyl)piperazine Synonym
- N-(2-Nitrophenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.23299999999992 g/mol | RDKit | |
| 207.233 g/mol | RDKit | |
| 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 |
| 58.41 Ų | RDKit | |
| 53.34 Ų | chempirical lib | |
| LogP | 1.0043999999999997 | RDKit |
| 1.0044 | RDKit | |
| Molar Refractivity | 58.179100000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 207.100776656 g/mol | RDKit |
| Boiling Point | 120-126 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 207.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N3O2.
