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Molecule
1-(4-Bromophenyl)-2,5-Dimethyl-1H-Pyrrole
CAS: 5044-24-6 · C12H12BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5044-24-6
- Molecular Formula
- C12H12BrN
- Molecular Mass
- 250.14 g/mol
Identifiers
CAS Registry Number
5044-24-6
SMILES
Cc1ccc(C)n1-c1ccc(Br)cc1
InChI Key
OURHFEVMTCZQLA-UHFFFAOYSA-N
InChI
InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
Names and Synonyms
- 1-(4-Bromophenyl)-2,5-Dimethyl-1H-Pyrrole Synonym
- 1H-Pyrrole, 1-(4-bromophenyl)-2,5-dimethyl- Synonym
- Pyrrole, 1-(p-bromophenyl)-2,5-dimethyl- Synonym
- 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole Synonym
- 1-(4-Bromophenyl)-2,5-dimethylpyrrole Synonym
- 2,5-Dimethyl-1-(4-bromophenyl)pyrrole Synonym
- N-(p-Bromophenyl)-2,5-dimethylpyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.14 g/mol | CAS Common Chemistry |
| 250.139 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)N2C(=CC=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OURHFEVMTCZQLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrole | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.8566400000000023 | RDKit |
| 3.8566 | RDKit | |
| Molar Refractivity | 62.94300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 249.015311484 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
160
140
120
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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 = 250.14 g/mol. Edit any field — others recompute live.
