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Molecule
N-Acetylpyrrolidine
CAS: 4030-18-6 · C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4030-18-6
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
4030-18-6
SMILES
CC(=O)N1CCCC1
InChI Key
LNWWQYYLZVZXKS-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3
Names and Synonyms
- N-Acetylpyrrolidine Synonym
- Ethanone, 1-(1-pyrrolidinyl)- Synonym
- Pyrrolidine, 1-acetyl- Synonym
- 1-(1-Pyrrolidinyl)ethanone Synonym
- N-Acetylpyrrolidine Synonym
- 1-Acetylpyrrolidine Synonym
- 1-(Pyrrolidin-1-yl)ethan-1-one Synonym
- Acetylpyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.16000000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNWWQYYLZVZXKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Acetylpyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.6287 | RDKit |
| Molar Refractivity | 31.487999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 113.084063972 g/mol | RDKit |
| Boiling Point | 80 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 113.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
