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1,8-Dihydroxy-4,5-Dinitro-9,10-Anthracenedione
CAS: 81-55-0 | C14H6N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-55-0
Molecular Formula:
C14H6N2O8
Molecular Mass:
330.21 g/mol
Names and Synonyms:
1,8-Dihydroxy-4,5-Dinitro-9,10-Anthracenedione
9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro-
Anthraquinone, 1,8-dihydroxy-4,5-dinitro-
Chrysazin, 4,5-dinitro-
1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione
1,8-Dihydroxy-4,5-dinitroanthraquinone
4,5-Dinitrochrysazin
1,8-Dinitro-4,5-dihydroxyanthraquinone
1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone
4,5-Dihydroxy-1,8-dinitroanthraquinone
NSC 81256
ARDP 0006
1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.21 g/mol | CAS Common Chemistry |
| 330.208 g/mol | RDKit | |
| 330.01241515199996 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 |
| LogP | 1.6896 | RDKit |
| Molar Refractivity | 76.3874 | RDKit |
