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Molecule
1,2,4,5-Tetramethyl-3,6-Dinitrobenzene
CAS: 5465-13-4 · C10H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5465-13-4
- Molecular Formula
- C10H12N2O4
- Molecular Mass
- 224.22 g/mol
Identifiers
CAS Registry Number
5465-13-4
SMILES
Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[N+](=O)[O-]
InChI Key
AEPQXGFMAZTUEA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3
Names and Synonyms
- 1,2,4,5-Tetramethyl-3,6-Dinitrobenzene Systematic Name
- Benzene, 1,2,4,5-tetramethyl-3,6-dinitro- Synonym
- 1,2,4,5-Tetramethyl-3,6-dinitrobenzene Synonym
- 3,6-Dinitro-1,2,4,5-tetramethylbenzene Synonym
- 1,4-Dinitrodurene Synonym
- 1,4-Dinitro-2,3,5,6-tetramethylbenzene Synonym
- Tetramethyl-1,4-dinitrobenzene Synonym
- 2,3,5,6-Tetramethyl-1,4-dinitrobenzene Synonym
- NSC 28984 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999998 g/mol | RDKit | |
| 224.216 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.330 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C=1C(=C(C(=C(C1C)C)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEPQXGFMAZTUEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211.5 °C | CAS Common Chemistry |
| Name | 1,2,4,5-Tetramethyl-3,6-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.7366800000000016 | RDKit |
| 2.7367 | RDKit | |
| Molar Refractivity | 58.69880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 224.079706864 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
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120
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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 = 224.22 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O4.
