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4-(1-Piperazinyl)Benzonitrile
CAS: 68104-63-2 | C11H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68104-63-2
Molecular Formula:
C11H13N3
Molecular Mass:
187.25 g/mol
Names and Synonyms:
4-(1-Piperazinyl)Benzonitrile
Benzonitrile, 4-(1-piperazinyl)-
4-(1-Piperazinyl)benzonitrile
1-(4-Cyanophenyl)piperazine
4-Piperazinylbenzenecarbonitrile
N-(4-Cyanophenyl)piperazine
4-Piperazinobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(N2CCNCC2)cc1
InChI:
InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
Key Properties
Melting Point
65-66 °C @ Solvent: Cyclohexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 187.25 g/mol | CAS Common Chemistry |
| 187.24599999999998 g/mol | RDKit | |
| 187.110947416 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DJJNYEXRPRQXPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 4-(1-Piperazinyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.06 Ų | RDKit |
| LogP | 0.9678799999999999 | RDKit |
| Molar Refractivity | 56.23970000000003 | RDKit |
