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Molecule
1,5-Diamino-4,8-Dihydroxy-9,10-Anthracenedione
CAS: 145-49-3 · C14H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145-49-3
- Molecular Formula
- C14H10N2O4
- Molecular Mass
- 270.24 g/mol
Identifiers
CAS Registry Number
145-49-3
SMILES
Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChI Key
HSYLKWSCFRLSKB-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2
Names and Synonyms
- 1,5-Diamino-4,8-Dihydroxy-9,10-Anthracenedione Systematic Name
- 9,10-Anthracenedione, 1,5-diamino-4,8-dihydroxy- Synonym
- Anthraquinone, 1,5-diamino-4,8-dihydroxy- Synonym
- 1,5-Diamino-4,8-dihydroxy-9,10-anthracenedione Synonym
- 4,8-Diamino-1,5-dihydroxyanthraquinone Synonym
- 1,5-Diamino-4,8-dihydroxyanthraquinone Synonym
- 4,8-Diaminoanthrarufin Synonym
- 1,5-Dihydroxy-4,8-diaminoanthraquinone Synonym
- 1,5-Dihydroxy-4,8-diamino-9,10-anthraquinone Synonym
- 1,5-Diamino-4,8-dihydroxy-9,10-anthraquinone Synonym
- NSC 144052 Synonym
- NSC 3244 Synonym
- 1,5-Diamino-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| 270.24399999999997 g/mol | RDKit | |
| 270.244 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=C(N)C2C(=O)C=3C(O)=CC=C(N)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HSYLKWSCFRLSKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Diamino-4,8-dihydroxy-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.63999999999999 Ų | RDKit |
| 126.64 Ų | RDKit | |
| LogP | 1.0376 | RDKit |
| Molar Refractivity | 71.90339999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.0640568 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.
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MW = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10N2O4.
