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Molecule
1,2-Diaminoanthraquinone
CAS: 1758-68-5 · C14H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1758-68-5
- Molecular Formula
- C14H10N2O2
- Molecular Mass
- 238.25 g/mol
Identifiers
CAS Registry Number
1758-68-5
SMILES
Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChI Key
LRMDXTVKVHKWEK-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O2/c15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,15-16H2
Names and Synonyms
- 1,2-Diaminoanthraquinone Synonym
- 9,10-Anthracenedione, 1,2-diamino- Synonym
- Anthraquinone, 1,2-diamino- Synonym
- 1,2-Diamino-9,10-anthracenedione Synonym
- 1,2-Diaminoanthraquinone Synonym
- 1,2-Diamino-9,10-anthraquinone Synonym
- NSC 39934 Synonym
- 1,2-Diamino-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.25 g/mol | CAS Common Chemistry |
| 238.246 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=C(N)C(N)=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O2/c15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LRMDXTVKVHKWEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C | CAS Common Chemistry |
| Name | 1,2-Diaminoanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.18 Ų | RDKit |
| LogP | 1.6264 | RDKit |
| Molar Refractivity | 68.5738 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| 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.
External Resources
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MW = 238.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10N2O2.
