Back to Search
Molecule
1,5-Dihydroxy-4,8-Dinitro-9,10-Anthracenedione
CAS: 128-91-6 · C14H6N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-91-6
- Molecular Formula
- C14H6N2O8
- Molecular Mass
- 330.21 g/mol
Identifiers
CAS Registry Number
128-91-6
SMILES
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21
InChI Key
CUIHODIOWPLCMG-UHFFFAOYSA-N
InChI
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H
Names and Synonyms
- 1,5-Dihydroxy-4,8-Dinitro-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro- Synonym
- Anthraquinone, 1,5-dihydroxy-4,8-dinitro- Synonym
- 1,5-Dihydroxy-4,8-dinitro-9,10-anthracenedione Synonym
- Anthrarufin, 4,8-dinitro- Synonym
- 1,5-Dihydroxy-4,8-dinitroanthraquinone Synonym
- 4,8-Dinitro-1,5-dihydroxyanthraquinone Synonym
- 1,5-Dinitro-4,8-dihydroxyanthraquinone Synonym
- 4,8-Dihydroxy-1,5-dinitroanthraquinone Synonym
- 4,8-Dinitroanthrarufin Synonym
- NSC 37584 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)C=3C(O)=CC=C(C13)N(=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)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H | CAS Common Chemistry |
| InChI Key | InChIKey=CUIHODIOWPLCMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 360-362 °C | CAS Common Chemistry |
| Name | 1,5-Dihydroxy-4,8-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 | 330.012415152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 330.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H6N2O8.
