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Molecule
1,8-Dihydroxy-4,5-Dinitro-9,10-Anthracenedione
CAS: 81-55-0 · C14H6N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-55-0
- Molecular Formula
- C14H6N2O8
- Molecular Mass
- 330.21 g/mol
Identifiers
CAS Registry Number
81-55-0
SMILES
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChI Key
GJCHQJDEYFYWER-UHFFFAOYSA-N
InChI
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
Names and Synonyms
- 1,8-Dihydroxy-4,5-Dinitro-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro- Synonym
- Anthraquinone, 1,8-dihydroxy-4,5-dinitro- Synonym
- Chrysazin, 4,5-dinitro- Synonym
- 1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione Synonym
- 1,8-Dihydroxy-4,5-dinitroanthraquinone Synonym
- 4,5-Dinitrochrysazin Synonym
- 1,8-Dinitro-4,5-dihydroxyanthraquinone Synonym
- 1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone Synonym
- 4,5-Dihydroxy-1,8-dinitroanthraquinone Synonym
- NSC 81256 Synonym
- ARDP 0006 Synonym
- 1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.21 g/mol | CAS Common Chemistry |
| 330.208 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=C(C2C(=O)C3=C1C(O)=CC=C3N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H | CAS Common Chemistry |
| InChI Key | InChIKey=GJCHQJDEYFYWER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.88 Ų | RDKit |
| 151.2 Ų | chempirical lib | |
| LogP | 1.6896 | RDKit |
| Molar Refractivity | 76.3874 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 330.01241515199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 330.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H6N2O8.
