Back to Search
2-(1-Piperazinyl)Benzaldehyde
CAS: 736991-52-9 | C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
736991-52-9
Molecular Formula:
C11H14N2O
Molecular Mass:
190.25 g/mol
Names and Synonyms:
2-(1-Piperazinyl)Benzaldehyde
Benzaldehyde, 2-(1-piperazinyl)-
2-(1-Piperazinyl)benzaldehyde
2-(Piperazin-1-yl)benzaldehyde
Identifiers:
SMILES:
O=Cc1ccccc1N1CCNCC1
InChI:
InChI=1S/C11H14N2O/c14-9-10-3-1-2-4-11(10)13-7-5-12-6-8-13/h1-4,9,12H,5-8H2
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 | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999995 g/mol | RDKit | |
| 190.110613068 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c14-9-10-3-1-2-4-11(10)13-7-5-12-6-8-13/h1-4,9,12H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NITSFGVLNGNYOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(1-Piperazinyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| LogP | 0.9086999999999998 | RDKit |
| Molar Refractivity | 56.91220000000003 | RDKit |
