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Molecule
1-(4-Methoxyphenyl)-4-(4-Nitrophenyl)Piperazine
CAS: 74852-61-2 · C17H19N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74852-61-2
- Molecular Formula
- C17H19N3O3
- Molecular Mass
- 313.36 g/mol
Identifiers
CAS Registry Number
74852-61-2
SMILES
COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChI Key
AVCKOFMRPAJEPN-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
Names and Synonyms
- 1-(4-Methoxyphenyl)-4-(4-Nitrophenyl)Piperazine Systematic Name
- Piperazine, 1-(4-methoxyphenyl)-4-(4-nitrophenyl)- Synonym
- 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.36 g/mol | CAS Common Chemistry |
| 313.3570000000001 g/mol | RDKit | |
| 313.357 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N2CCN(C3=CC=C(OC)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVCKOFMRPAJEPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.849999999999994 Ų | RDKit |
| 58.85 Ų | RDKit | |
| 53.55 Ų | chempirical lib | |
| LogP | 2.9300000000000015 | RDKit |
| 2.93 | RDKit | |
| Molar Refractivity | 90.51640000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 313.142641468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 313.36 g/mol. Edit any field — others recompute live.
