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Molecule
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
Identifiers
CAS Registry Number
36151-45-8
SMILES
O=Cc1ccc(N2CCCC2=O)cc1
InChI Key
VADZUJOCSAESJS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(2-Oxo-1-Pyrrolidinyl)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(2-oxo-1-pyrrolidinyl)- Synonym
- 4-(2-Oxo-1-pyrrolidinyl)benzaldehyde Synonym
- 4-(2-Oxopyrrolidin-1-yl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.214 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.6259 | RDKit |
| Molar Refractivity | 53.41650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 189.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 189.21 g/mol. Edit any field — others recompute live.
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