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Molecule
1,4-Diamino-2,3-Dihydroanthraquinone
CAS: 81-63-0 · C14H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-63-0
- Molecular Formula
- C14H12N2O2
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
81-63-0
SMILES
NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
InChI Key
SSGALQHXKMAJTL-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2
Names and Synonyms
- 1,4-Diamino-2,3-Dihydroanthraquinone Synonym
- 9,10-Anthracenedione, 1,4-diamino-2,3-dihydro- Synonym
- Anthraquinone, 1,4-diamino-2,3-dihydro- Synonym
- 1,4-Diamino-2,3-dihydro-9,10-anthracenedione Synonym
- 1,4-Diamino-2,3-dihydroanthraquinone Synonym
- 1,4-Diamino-2,3-dihydro-9,10-anthraquinone Synonym
- 2,3-Dihydro-1,4-diaminoanthraquinone Synonym
- C.I. Solvent Violet 47 Synonym
- Solvent Violet 47 Synonym
- NSC 23123 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.26199999999992 g/mol | RDKit | |
| 240.262 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Diamino-2,3-dihydroanthraquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=C(N)CCC(N)=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SSGALQHXKMAJTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diamino-2,3-dihydro-9,10-anthracenedione | CAS Common Chemistry |
| 1,4-Diamino-2,3-dihydroanthraquinone | 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 | 1 | RDKit |
| Topological Polar Surface Area | 86.18 Ų | RDKit |
| LogP | 1.2850000000000001 | RDKit |
| 1.285 | RDKit | |
| 1.29 | chempirical lib | |
| Molar Refractivity | 66.7638 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 240.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12N2O2.
