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Molecule
2,5-Dimethyl-1-(4-Nitrophenyl)-1H-Pyrrole
CAS: 5044-22-4 · C12H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5044-22-4
- Molecular Formula
- C12H12N2O2
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
5044-22-4
SMILES
Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1
InChI Key
JXJRCFOGAIXRCU-UHFFFAOYSA-N
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
Names and Synonyms
- 2,5-Dimethyl-1-(4-Nitrophenyl)-1H-Pyrrole Synonym
- 1H-Pyrrole, 2,5-dimethyl-1-(4-nitrophenyl)- Synonym
- Pyrrole, 2,5-dimethyl-1-(p-nitrophenyl)- Synonym
- 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole Synonym
- 2,5-Dimethyl-1-(4-nitrophenyl)pyrrole Synonym
- N-(p-Nitrophenyl)-2,5-dimethylpyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.06999999999999 Ų | RDKit |
| 48.07 Ų | RDKit | |
| LogP | 3.002340000000001 | RDKit |
| 3.0023 | RDKit | |
| Molar Refractivity | 61.897400000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 216.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 216.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O2.
