Back to Search
1-(1-Ethyl-1H-Pyrrol-2-Yl)Ethanone
CAS: 39741-41-8 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39741-41-8
Molecular Formula:
C8H11NO
Molecular Mass:
137.18 g/mol
Names and Synonyms:
1-(1-Ethyl-1H-Pyrrol-2-Yl)Ethanone
Ethanone, 1-(1-ethyl-1H-pyrrol-2-yl)-
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone
1-Ethyl-2-acetylpyrrole
N-Ethyl-2-acetylpyrrole
1-(1-Ethylpyrrol-2-yl)ethanone
1-(1-Ethyl-1H-pyrrol-2-yl)ethan-1-one
Identifiers:
SMILES:
CCn1cccc1C(C)=O
InChI:
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
Key Properties
Boiling Point
82 °C @ Press: 12 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Boiling Point | 82 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CN1CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HQADRFRTIALOCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Ethyl-1H-pyrrol-2-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 1.7106 | RDKit |
| Molar Refractivity | 40.11050000000001 | RDKit |
