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Molecule
1-Phenyl-2-Pyrrolidinone
CAS: 4641-57-0 · C10H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4641-57-0
- Molecular Formula
- C10H11NO
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
4641-57-0
SMILES
O=C1CCCN1c1ccccc1
InChI Key
JMVIVASFFKKFQK-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Names and Synonyms
- 1-Phenyl-2-Pyrrolidinone Systematic Name
- 2-Pyrrolidinone, 1-phenyl- Synonym
- 1-Phenyl-2-pyrrolidinone Synonym
- N-Phenyl-2-pyrrolidone Synonym
- N-Phenyl-2-pyrrolidinone Synonym
- 1-Phenyl-2-pyrrolidone Synonym
- N-Phenylbutyrolactam Synonym
- NSC 25325 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.204 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JMVIVASFFKKFQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.8134000000000001 | RDKit |
| 1.8134 | RDKit | |
| 1.64 | chempirical lib | |
| Molar Refractivity | 48.02900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 161.084063972 g/mol | RDKit |
| Boiling Point | 130-140 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO.
