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3-Methylpyrrole
CAS: 616-43-3 | C5H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-43-3
Molecular Formula:
C5H7N
Molecular Weight:
81.118 g/mol
Names and Synonyms:
3-Methylpyrrole
Synonym
1H-Pyrrole, 3-methyl-
Synonym
Pyrrole, 3-methyl-
Synonym
3-Methyl-1H-pyrrole
Synonym
3-Methylpyrrole
Synonym
Identifiers:
SMILES:
Cc1cc[nH]c1
InChI:
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 81.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 81.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3231199999999999 | RDKit |
| molecular_mass | 81.12 g/mol | Legacy Database |
| cas-boiling-point | 143 °C None | Legacy Database |
| cas-canonical-smile | C1=CC(=CN1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FEKWWZCCJDUWLY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -48.4 °C None | Legacy Database |
| cas-name | 3-Methylpyrrole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.529699999999995 | RDKit |