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Molecule
2,4-Dimethylpyrrole
CAS: 625-82-1 · C6H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-82-1
- Molecular Formula
- C6H9N
- Molecular Mass
- 95.15 g/mol
Identifiers
CAS Registry Number
625-82-1
SMILES
Cc1c[nH]c(C)c1
InChI Key
MFFMQGGZCLEMCI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3
Names and Synonyms
- 2,4-Dimethylpyrrole Synonym
- 1H-Pyrrole, 2,4-dimethyl- Synonym
- Pyrrole, 2,4-dimethyl- Synonym
- 2,4-Dimethyl-1H-pyrrole Synonym
- 2,4-Dimethylpyrrole Synonym
- NSC 81347 Synonym
- 2,4-Dimethyl-1-pyrrole Synonym
- 2,4-Dimethyl-3H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.15 g/mol | CAS Common Chemistry |
| 95.145 g/mol | RDKit | |
| 96.153 g/mol | chempirical lib | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9236 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Boiling Point | 168 °C | CAS Common Chemistry |
| Canonical SMILES | C=1NC(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFFMQGGZCLEMCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.63154 | RDKit |
| 1.6315 | RDKit | |
| Molar Refractivity | 30.266699999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 95.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 95.15 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N.
