Back to Search
Molecule
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 Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
775-16-6
SMILES
O=C1CCN(Cc2ccccc2)C1
InChI Key
DHGMDHQNUNRMIN-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2
Names and Synonyms
- 1-(Phenylmethyl)-3-Pyrrolidinone Synonym
- 3-Pyrrolidinone, 1-(phenylmethyl)- Synonym
- 3-Pyrrolidinone, 1-benzyl- Synonym
- 1-(Phenylmethyl)-3-pyrrolidinone Synonym
- 1-Benzyl-3-pyrrolidinone Synonym
- 1-Benzyl-3-pyrrolidone Synonym
- N-Benzyl-3-pyrrolidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.231 g/mol | RDKit | |
| Canonical SMILES | O=C1CN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DHGMDHQNUNRMIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Phenylmethyl)-3-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.4614 | RDKit |
| Molar Refractivity | 51.34300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 175.099714036 g/mol | RDKit |
| Boiling Point | 109 °C @ 1.1 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 175.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO.
