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2-Acetyl-1-Methylpyrrole
CAS: 932-16-1 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
932-16-1
Molecular Formula:
C7H9NO
Molecular Mass:
123.16 g/mol
Names and Synonyms:
2-Acetyl-1-Methylpyrrole
Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-
Ketone, methyl 1-methylpyrrol-2-yl
1-(1-Methyl-1H-pyrrol-2-yl)ethanone
N-Methyl-2-acetylpyrrole
1-Methyl-2-acetylpyrrole
2-Acetyl-1-methylpyrrole
2-Acetyl-N-methylpyrrole
N-Methyl-2-pyrrolylethanone
NSC 87239
1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one
N-Methyl-5-acetylpyrrole
1-(1-Methylpyrrol-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1cccn1C
InChI:
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
Key Properties
Boiling Point
199-201 °C @ Press: 739 Torr
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999997 g/mol | RDKit | |
| 123.068413908 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0445 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 199-201 °C @ Press: 739 Torr | 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 1.2277 | RDKit |
| Molar Refractivity | 35.4175 | RDKit |
