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1-(Phenylmethyl)-3-Pyrrolidinone
CAS: 775-16-6 | C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
775-16-6
Molecular Formula:
C11H13NO
Molecular Weight:
175.231 g/mol
Names and Synonyms:
1-(Phenylmethyl)-3-Pyrrolidinone
3-Pyrrolidinone, 1-(phenylmethyl)-
3-Pyrrolidinone, 1-benzyl-
1-(Phenylmethyl)-3-pyrrolidinone
1-Benzyl-3-pyrrolidinone
1-Benzyl-3-pyrrolidone
N-Benzyl-3-pyrrolidinone
Identifiers:
SMILES:
O=C1CCN(Cc2ccccc2)C1
InChI:
InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-boiling-point | 109 °C @ Press: 1.1 Torr | Legacy Database |
| cas-canonical-smile | O=C1CN(CC=2C=CC=CC2)CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2 | Legacy Database | |
| cas-inchi-key | InChIKey=DHGMDHQNUNRMIN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-(Phenylmethyl)-3-pyrrolidinone | Legacy Database | |
| LogP | 1.4614 | RDKit | |
| molecular_mass | 175.23 g/mol | Legacy Database | |
| Molecular | Molecular Weight | 175.231 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| Molar | Molar Refractivity | 51.34300000000003 | RDKit |
