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2,4-Dimethylpyrrole
CAS: 625-82-1 | C6H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-82-1
Molecular Formula:
C6H9N
Molecular Weight:
95.145 g/mol
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
Identifiers:
SMILES:
Cc1c[nH]c(C)c1
InChI:
InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,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 | 95.15 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 168 °C None | Legacy Database |
| cas-canonical-smile | C=1NC(=CC1C)C None | Legacy Database |
| cas-density | 0.9236 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MFFMQGGZCLEMCI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175 °C None | Legacy Database |
| cas-name | 2,4-Dimethylpyrrole None | Legacy Database |
| LogP | 1.63154 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.266699999999993 | RDKit |