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Molecule
1-Benzyl-2-Pyrrolidinone
CAS: 5291-77-0 · C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5291-77-0
- Molecular Formula
- C11H13NO
- Molecular Mass
- 175.23 g/mol
Identifiers
CAS Registry Number
5291-77-0
SMILES
O=C1CCCN1Cc1ccccc1
InChI Key
LVUQCTGSDJLWCE-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
Names and Synonyms
- 1-Benzyl-2-Pyrrolidinone Synonym
- 2-Pyrrolidinone, 1-(phenylmethyl)- Synonym
- 2-Pyrrolidinone, 1-benzyl- Synonym
- 1-(Phenylmethyl)-2-pyrrolidinone Synonym
- 1-Benzyl-2-pyrrolidinone Synonym
- N-Benzylpyrrolidin-2-one Synonym
- N-Benzylpyrrolidone Synonym
- 1-Benzyl-2-pyrrolidone Synonym
- N-Benzyl-2-pyrrolidone Synonym
- 1-Benzylazacyclopentan-2-one Synonym
- 1-Benzyl-2-oxopyrrolidine Synonym
- N-Benzylbutyrolactam Synonym
- NSC 30184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.23100000000002 g/mol | RDKit | |
| 175.231 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0983 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 122.5-123 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVUQCTGSDJLWCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 1-Benzyl-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | 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 | 1.8090000000000002 | RDKit |
| 1.809 | RDKit | |
| Molar Refractivity | 51.09300000000003 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 175.23 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO.
