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Molecule
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
Identifiers
CAS Registry Number
39741-41-8
SMILES
CCn1cccc1C(C)=O
InChI Key
HQADRFRTIALOCB-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
Names and Synonyms
- 1-(1-Ethyl-1H-Pyrrol-2-Yl)Ethanone Synonym
- Ethanone, 1-(1-ethyl-1H-pyrrol-2-yl)- Synonym
- 1-(1-Ethyl-1H-pyrrol-2-yl)ethanone Synonym
- 1-Ethyl-2-acetylpyrrole Synonym
- N-Ethyl-2-acetylpyrrole Synonym
- 1-(1-Ethylpyrrol-2-yl)ethanone Synonym
- 1-(1-Ethyl-1H-pyrrol-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 138.19 g/mol | chempirical lib | |
| 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 |
| 1 | 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 |
| 1.64 | chempirical lib | |
| Molar Refractivity | 40.11050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
| Boiling Point | 82 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
