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Molecule
1-(2,4-Dimethyl-1H-Pyrrol-3-Yl)Ethanone
CAS: 2386-25-6 · C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2386-25-6
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
2386-25-6
SMILES
CC(=O)c1c(C)c[nH]c1C
InChI Key
VGZCKCJMYREIKA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
Names and Synonyms
- 1-(2,4-Dimethyl-1H-Pyrrol-3-Yl)Ethanone Systematic Name
- Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)- Synonym
- Ketone, 2,4-dimethylpyrrol-3-yl methyl Synonym
- 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone Synonym
- 2,4-Dimethyl-3-acetylpyrrole Synonym
- 3-Acetyl-2,4-dimethylpyrrole Synonym
- 2,4-Dimethylpyrrol-3-yl methyl ketone Synonym
- NSC 10759 Synonym
- 1-(2,4-Dimethyl-1-hydro-pyrrol-3-yl)ethanone Synonym
- 3-Acetyl-2,4-dimethyl-1H-pyrrole Synonym
- 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 139 °C | CAS Common Chemistry |
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 138.19 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C(=CNC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGZCKCJMYREIKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.8341399999999999 | RDKit |
| 1.8341 | RDKit | |
| Molar Refractivity | 40.27120000000001 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 | 170-173 °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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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.
