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2-(1-Piperidinyl)Benzonitrile
CAS: 72752-52-4 | C12H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72752-52-4
Molecular Formula:
C12H14N2
Molecular Mass:
186.26 g/mol
Names and Synonyms:
2-(1-Piperidinyl)Benzonitrile
Benzonitrile, 2-(1-piperidinyl)-
2-(1-Piperidinyl)benzonitrile
2-Piperidinobenzonitrile
2-(Piperidin-1-yl)benzonitrile
Identifiers:
SMILES:
N#Cc1ccccc1N1CCCCC1
InChI:
InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
Key Properties
Melting Point
37-39 °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 | 186.26 g/mol | CAS Common Chemistry |
| 186.25799999999992 g/mol | RDKit | |
| 186.115698448 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEBVSLLKZSAIGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-39 °C | CAS Common Chemistry |
| Name | 2-(1-Piperidinyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 2.5485800000000003 | RDKit |
| Molar Refractivity | 57.22100000000003 | RDKit |
