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Molecule
1-[4-(2,5-Dimethyl-1H-Pyrrol-1-Yl)Phenyl]Ethanone
CAS: 83935-45-9 · C14H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83935-45-9
- Molecular Formula
- C14H15NO
- Molecular Mass
- 213.28 g/mol
Identifiers
CAS Registry Number
83935-45-9
SMILES
CC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChI Key
QYTWQHUEXYLNLA-UHFFFAOYSA-N
InChI
InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3
Names and Synonyms
- 1-[4-(2,5-Dimethyl-1H-Pyrrol-1-Yl)Phenyl]Ethanone Synonym
- Ethanone, 1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]- Synonym
- 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethanone Synonym
- 4-(2,5-Dimethylpyrrol-1-yl)acetophenone Synonym
- 1-(4-Acetylphenyl)-2,5-dimethylpyrrole Synonym
- 1-(4-Acetylphenyl)-2,5-dimethyl-1H-pyrrole Synonym
- 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethan-1-one Synonym
- 1-[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-ethanone Synonym
- 1-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.28 g/mol | CAS Common Chemistry |
| 214.288 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2C(=CC=C2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QYTWQHUEXYLNLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 3.2967400000000016 | RDKit |
| 3.2967 | RDKit | |
| Molar Refractivity | 65.24750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 213.1153641 g/mol | RDKit |
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.
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MW = 213.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15NO.
