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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 Weight:
123.15499999999997 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.16 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 199-201 °C @ Press: 739 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=CN1C)C None | Legacy Database |
| cas-density | 1.0445 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NZFLWVDXYUGFAV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Acetyl-1-methylpyrrole None | Legacy Database |
| LogP | 1.2277 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 22.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.4175 | RDKit |
