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Molecule
1,4-Diamino-9,10-Dihydro-9,10-Dioxo-2,3-Anthracenedicarbonitrile
CAS: 81-41-4 · C16H8N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-41-4
- Molecular Formula
- C16H8N4O2
- Molecular Mass
- 288.27 g/mol
Identifiers
CAS Registry Number
81-41-4
SMILES
N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O
InChI Key
QUZJFTXRXJQLBH-UHFFFAOYSA-N
InChI
InChI=1S/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2
Names and Synonyms
- 1,4-Diamino-9,10-Dihydro-9,10-Dioxo-2,3-Anthracenedicarbonitrile Synonym
- 2,3-Anthracenedicarbonitrile, 1,4-diamino-9,10-dihydro-9,10-dioxo- Synonym
- 2,3-Anthraquinonedicarbonitrile, 1,4-diamino- Synonym
- 1,4-Diamino-9,10-dihydro-9,10-dioxo-2,3-anthracenedicarbonitrile Synonym
- 1,4-Diamino-2,3-dicyanoanthraquinone Synonym
- 1,4-Diaminoanthraquinone-2,3-dicarbonitrile Synonym
- 1,4-Diamino-2,3-anthraquinonedicarbonitrile Synonym
- 1,4-Diamino-9,10-dioxo-9,10-dihydroanthracene-2,3-dicarbonitrile Synonym
- 1,4-Diamino-9,10-dioxoanthracene-2,3-dicarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.27 g/mol | CAS Common Chemistry |
| 288.2660000000001 g/mol | RDKit | |
| 288.266 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(C#N)=C(N)C=2C(=O)C=3C=CC=CC3C(=O)C2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QUZJFTXRXJQLBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diamino-9,10-dihydro-9,10-dioxo-2,3-anthracenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 133.76 Ų | RDKit |
| LogP | 1.3697600000000003 | RDKit |
| 1.3698 | RDKit | |
| Molar Refractivity | 78.00380000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 288.064725496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 288.27 g/mol. Edit any field — others recompute live.
