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4-(2-Oxo-1-Pyrrolidinyl)Benzaldehyde
CAS: 36151-45-8 | C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36151-45-8
Molecular Formula:
C11H11NO2
Molecular Mass:
189.21 g/mol
Names and Synonyms:
4-(2-Oxo-1-Pyrrolidinyl)Benzaldehyde
Benzaldehyde, 4-(2-oxo-1-pyrrolidinyl)-
4-(2-Oxo-1-pyrrolidinyl)benzaldehyde
4-(2-Oxopyrrolidin-1-yl)benzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(N2CCCC2=O)cc1
InChI:
InChI=1S/C11H11NO2/c13-8-9-3-5-10(6-4-9)12-7-1-2-11(12)14/h3-6,8H,1-2,7H2
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 |
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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 | 189.21 g/mol | CAS Common Chemistry |
| 189.214 g/mol | RDKit | |
| 189.078978592 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N2C(=O)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c13-8-9-3-5-10(6-4-9)12-7-1-2-11(12)14/h3-6,8H,1-2,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VADZUJOCSAESJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Oxo-1-pyrrolidinyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 1.6259 | RDKit |
| Molar Refractivity | 53.41650000000003 | RDKit |
