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1,5-Dinitro-9,10-Anthracenedione
CAS: 82-35-9 | C14H6N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-35-9
Molecular Formula:
C14H6N2O6
Molecular Mass:
298.21 g/mol
Names and Synonyms:
1,5-Dinitro-9,10-Anthracenedione
9,10-Anthracenedione, 1,5-dinitro-
Anthraquinone, 1,5-dinitro-
1,5-Dinitro-9,10-anthracenedione
1,5-Dinitroanthraquinone
1,5-Dinitro-9,10-anthraquinone
NSC 37583
1,5-Dinitro-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21
InChI:
InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H
Key Properties
Melting Point
385 °C
CAS Common Chemistry
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 | 298.21 g/mol | CAS Common Chemistry |
| 298.21000000000004 g/mol | RDKit | |
| 298.02258591199995 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=CC(=C2C(=O)C3=CC=CC(=C13)N(=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)8-4-2-6-10(12(8)13)16(21)22/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=XVMVHWDCRFNPQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 385 °C | CAS Common Chemistry |
| Name | 1,5-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 |
| LogP | 2.2784000000000004 | RDKit |
| Molar Refractivity | 73.0578 | RDKit |
