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Molecule
2,5-Dimethyl-1-Phenylpyrrole
CAS: 83-24-9 · C12H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-24-9
- Molecular Formula
- C12H13N
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
83-24-9
SMILES
Cc1ccc(C)n1-c1ccccc1
InChI Key
JNXIFVSGXLGULI-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3
Names and Synonyms
- 2,5-Dimethyl-1-Phenylpyrrole Synonym
- 1H-Pyrrole, 2,5-dimethyl-1-phenyl- Synonym
- Pyrrole, 2,5-dimethyl-1-phenyl- Synonym
- 2,5-Dimethyl-1-phenyl-1H-pyrrole Synonym
- 2,5-Dimethyl-1-phenylpyrrole Synonym
- 1-Phenyl-2,5-dimethylpyrrole Synonym
- N-Phenyl-2,5-dimethylpyrrole Synonym
- NSC 163170 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.24300000000002 g/mol | RDKit | |
| 171.243 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)N2C(=CC=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNXIFVSGXLGULI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1-phenylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 3.0941400000000012 | RDKit |
| 3.0941 | RDKit | |
| Molar Refractivity | 55.24300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 171.104799416 g/mol | RDKit |
| Boiling Point | 60-61 °C @ 0.05 Torr | CAS Common Chemistry |
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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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N.
