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Molecule
2-(1-Piperazinyl)Benzaldehyde
CAS: 736991-52-9 · C11H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 736991-52-9
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
736991-52-9
SMILES
O=Cc1ccccc1N1CCNCC1
InChI Key
NITSFGVLNGNYOS-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(1-Piperazinyl)Benzaldehyde Synonym
- Benzaldehyde, 2-(1-piperazinyl)- Synonym
- 2-(1-Piperazinyl)benzaldehyde Synonym
- 2-(Piperazin-1-yl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999995 g/mol | RDKit | |
| 190.246 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 |
| 32.11 Ų | chempirical lib | |
| LogP | 0.9086999999999998 | RDKit |
| 0.9087 | RDKit | |
| Molar Refractivity | 56.91220000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 190.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 190.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
