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Molecule
2-Acetylpyrrole
CAS: 1072-83-9 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-83-9
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
1072-83-9
SMILES
CC(=O)c1ccc[nH]1
InChI Key
IGJQUJNPMOYEJY-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
Names and Synonyms
- 2-Acetylpyrrole Systematic Name
- 1-(Pyrrol-2-yl)ethanone Synonym
- Ethanone, 1-(1H-pyrrol-2-yl)- Synonym
- Ketone, methyl pyrrol-2-yl Synonym
- Ketone, methyl 2-pyrryl Synonym
- 1-(1H-Pyrrol-2-yl)ethanone Synonym
- 2-Acetylpyrrole Synonym
- Methyl pyrrol-2-yl ketone Synonym
- 1-(2-Pyrrolyl)-1-ethanone Synonym
- 2-Pyrrolyl methyl ketone Synonym
- (2-Pyrrolyl)ethanone Synonym
- 2-Acetyl-1H-pyrrole Synonym
- NSC 42861 Synonym
- 2-Acetyl-1H-indole Synonym
- 1-(1H-Pyrrole-2-yl)ethanone Synonym
- 1H-Pyrrol-2-yl methyl ketone Synonym
- 1-(1H-Pyrrol-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999997 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGJQUJNPMOYEJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 2-Acetylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.2173 | RDKit |
| Molar Refractivity | 30.797199999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 109.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
