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Molecule
1-Methylpyrrole
CAS: 96-54-8 · C5H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-54-8
- Molecular Formula
- C5H7N
- Molecular Mass
- 81.12 g/mol
Identifiers
CAS Registry Number
96-54-8
SMILES
Cn1cccc1
InChI Key
OXHNLMTVIGZXSG-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
Names and Synonyms
- 1-Methylpyrrole Systematic Name
- 1H-Pyrrole, 1-methyl- Synonym
- Pyrrole, 1-methyl- Synonym
- 1-Methyl-1H-pyrrole Synonym
- N-Methylpyrrole Synonym
- 1-Methylpyrrole Synonym
- NSC 65440 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 | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9096 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 1.0251 | RDKit |
| 1.06 | chempirical lib | |
| Molar Refractivity | 25.41299999999999 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N.
