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Molecule
2,5-Dimethylpyrrole
CAS: 625-84-3 · C6H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-84-3
- Molecular Formula
- C6H9N
- Molecular Mass
- 95.15 g/mol
Identifiers
CAS Registry Number
625-84-3
SMILES
Cc1ccc(C)[nH]1
InChI Key
PAPNRQCYSFBWDI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
Names and Synonyms
- 2,5-Dimethylpyrrole Systematic Name
- 1H-Pyrrole, 2,5-dimethyl- Synonym
- Pyrrole, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-1H-pyrrole Synonym
- 2,5-Dimethylpyrrole Synonym
- NSC 4507 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.15 g/mol | CAS Common Chemistry |
| 95.14500000000001 g/mol | RDKit | |
| 95.145 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9281 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAPNRQCYSFBWDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.7 °C | CAS Common Chemistry |
| Name | 2,5-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 | 30.26669999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 95.073499288 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
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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 = 95.15 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N.
