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Molecule
1,8-Dinitro-9,10-Anthracenedione
CAS: 129-39-5 · C14H6N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129-39-5
- Molecular Formula
- C14H6N2O6
- Molecular Mass
- 298.21 g/mol
Identifiers
CAS Registry Number
129-39-5
SMILES
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-]
InChI Key
MBIJFIUDKPXMAV-UHFFFAOYSA-N
InChI
InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22/h1-6H
Names and Synonyms
- 1,8-Dinitro-9,10-Anthracenedione Systematic Name
- 9,10-Anthracenedione, 1,8-dinitro- Synonym
- Anthraquinone, 1,8-dinitro- Synonym
- 1,8-Dinitro-9,10-anthracenedione Synonym
- Alizarine Violet R Base Synonym
- 1,8-Dinitroanthraquinone Synonym
- Waxoline Violet BA Synonym
- 1,8-Dinitro-9,10-anthraquinone Synonym
- NSC 37108 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.21 g/mol | CAS Common Chemistry |
| 298.21000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=CC(=C2C(=O)C=3C1=CC=CC3N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=MBIJFIUDKPXMAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310 °C | CAS Common Chemistry |
| Name | 1,8-Dinitro-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.42000000000002 Ų | RDKit |
| 120.42 Ų | RDKit | |
| 110.74 Ų | chempirical lib | |
| LogP | 2.2784000000000004 | RDKit |
| 2.2784 | RDKit | |
| Molar Refractivity | 73.05780000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 298.02258591199995 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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20
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 = 298.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H6N2O6.
