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Molecule
2-Acetyl-1-Pyrroline
CAS: 85213-22-5 · C6H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85213-22-5
- Molecular Formula
- C6H9NO
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
85213-22-5
SMILES
CC(=O)C1=NCCC1
InChI Key
DQBQWWSFRPLIAX-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
Names and Synonyms
- 2-Acetyl-1-Pyrroline Systematic Name
- Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- Synonym
- 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone Synonym
- 2-Acetyl-1-pyrroline Synonym
- 2-Acetyl-4,5-dihydro-3H-pyrrole Synonym
- 1-(4,5-Dihydro-3H-pyrrol-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.144 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Acetyl-1-pyrroline | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQBQWWSFRPLIAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-1-pyrroline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 0.8102 | RDKit |
| Molar Refractivity | 32.21699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 111.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 111.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
