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Molecule
1-Amino-4-(Ethylamino)-9,10-Dihydro-9,10-Dioxo-2-Anthracenecarbonitrile
CAS: 62570-50-7 · C17H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62570-50-7
- Molecular Formula
- C17H13N3O2
- Molecular Mass
- 291.31 g/mol
Identifiers
CAS Registry Number
62570-50-7
SMILES
CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O
InChI Key
ATXPWKWYLDEURI-UHFFFAOYSA-N
InChI
InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3
Names and Synonyms
- 1-Amino-4-(Ethylamino)-9,10-Dihydro-9,10-Dioxo-2-Anthracenecarbonitrile Synonym
- 2-Anthracenecarbonitrile, 1-amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo- Synonym
- 1-Amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo-2-anthracenecarbonitrile Synonym
- 1-Amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile Synonym
- Disperse Blue 359 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.31 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=C(NCC)C=2C(=O)C=3C=CC=CC3C(=O)C2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATXPWKWYLDEURI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo-2-anthracenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.97999999999999 Ų | RDKit |
| 95.98 Ų | RDKit | |
| LogP | 2.3476800000000004 | RDKit |
| 2.3477 | RDKit | |
| Molar Refractivity | 83.04010000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 291.100776656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 291.31 g/mol. Edit any field — others recompute live.
