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2,5-Dimethyl-1-(4-Nitrophenyl)-1H-Pyrrole
CAS: 5044-22-4 | C12H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5044-22-4
Molecular Formula:
C12H12N2O2
Molecular Mass:
216.24 g/mol
Names and Synonyms:
2,5-Dimethyl-1-(4-Nitrophenyl)-1H-Pyrrole
1H-Pyrrole, 2,5-dimethyl-1-(4-nitrophenyl)-
Pyrrole, 2,5-dimethyl-1-(p-nitrophenyl)-
2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole
2,5-Dimethyl-1-(4-nitrophenyl)pyrrole
N-(p-Nitrophenyl)-2,5-dimethylpyrrole
Identifiers:
SMILES:
Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3
Key Properties
Melting Point
145 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.089877624 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N2C(=CC=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXJRCFOGAIXRCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.06999999999999 Ų | RDKit |
| LogP | 3.002340000000001 | RDKit |
| Molar Refractivity | 61.897400000000026 | RDKit |
