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Molecule
N-(5-Amino-9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)Benzamide
CAS: 117-06-6 · C21H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-06-6
- Molecular Formula
- C21H14N2O3
- Molecular Mass
- 342.35 g/mol
Identifiers
CAS Registry Number
117-06-6
SMILES
Nc1cccc2c1C(=O)c1cccc(N=C(O)c3ccccc3)c1C2=O
InChI Key
FWEQPMZEKHHFTB-UHFFFAOYSA-N
InChI
InChI=1S/C21H14N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,22H2,(H,23,26)
Names and Synonyms
- N-(5-Amino-9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)Benzamide Systematic Name
- Benzamide, N-(5-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)- Synonym
- Benzamide, N-(5-amino-1-anthraquinonyl)- Synonym
- Anthraquinone, 1-amino-5-benzamido- Synonym
- N-(5-Amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)benzamide Synonym
- 1-Amino-5-benzoylaminoanthraquinone Synonym
- 1-Amino-5-benzamido-9,10-anthraquinone Synonym
- 1-Benzamido-5-amino-9,10-anthraquinone Synonym
- 5-Benzamido-1-aminoanthraquinone Synonym
- 1-Benzamido-5-aminoanthraquinone Synonym
- 1-Amino-5-benzamidoanthraquinone Synonym
- NSC 13981 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.35 g/mol | CAS Common Chemistry |
| 342.3540000000001 g/mol | RDKit | |
| 342.354 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC=2C(=O)C=3C(N)=CC=CC3C(=O)C12)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H14N2O3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,22H2,(H,23,26) | CAS Common Chemistry |
| InChI Key | InChIKey=FWEQPMZEKHHFTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C | CAS Common Chemistry |
| Name | N-(5-Amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.75 Ų | RDKit |
| LogP | 3.680500000000002 | RDKit |
| 3.6805 | RDKit | |
| Molar Refractivity | 99.42920000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 342.10044230799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 342.35 g/mol. Edit any field — others recompute live.
