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Molecule
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 Mass
- 81.12 g/mol
Identifiers
CAS Registry Number
616-43-3
SMILES
Cc1cc[nH]c1
InChI Key
FEKWWZCCJDUWLY-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
Names and Synonyms
- 3-Methylpyrrole Synonym
- 1H-Pyrrole, 3-methyl- Synonym
- Pyrrole, 3-methyl- Synonym
- 3-Methyl-1H-pyrrole Synonym
- 3-Methylpyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 81.12 g/mol | CAS Common Chemistry |
| 81.118 g/mol | RDKit | |
| 82.126 g/mol | chempirical lib | |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC(=CN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FEKWWZCCJDUWLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48.4 °C | CAS Common Chemistry |
| Name | 3-Methylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 1.3231199999999999 | RDKit |
| 1.3231 | RDKit | |
| Molar Refractivity | 25.529699999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 81.057849224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 81.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N.
