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Molecule
2-Acetyl-1-Methylpyrrole
CAS: 932-16-1 · C7H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 932-16-1
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
932-16-1
SMILES
CC(=O)c1cccn1C
InChI Key
NZFLWVDXYUGFAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
Names and Synonyms
- 2-Acetyl-1-Methylpyrrole Synonym
- Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)- Synonym
- Ketone, methyl 1-methylpyrrol-2-yl Synonym
- 1-(1-Methyl-1H-pyrrol-2-yl)ethanone Synonym
- N-Methyl-2-acetylpyrrole Synonym
- 1-Methyl-2-acetylpyrrole Synonym
- 2-Acetyl-1-methylpyrrole Synonym
- 2-Acetyl-N-methylpyrrole Synonym
- N-Methyl-2-pyrrolylethanone Synonym
- NSC 87239 Synonym
- 1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one Synonym
- N-Methyl-5-acetylpyrrole Synonym
- 1-(1-Methylpyrrol-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999997 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0445 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C1=CC=CN1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZFLWVDXYUGFAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-1-methylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 1.2277 | RDKit |
| Molar Refractivity | 35.4175 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 123.068413908 g/mol | RDKit |
| Boiling Point | 199-201 °C @ 739 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 123.16 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
