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N-(5-Amino-9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)Benzamide
CAS: 117-06-6 | C21H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-06-6
Molecular Formula:
C21H14N2O3
Molecular Mass:
342.35 g/mol
Names and Synonyms:
N-(5-Amino-9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)Benzamide
Benzamide, N-(5-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
Benzamide, N-(5-amino-1-anthraquinonyl)-
Anthraquinone, 1-amino-5-benzamido-
N-(5-Amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)benzamide
1-Amino-5-benzoylaminoanthraquinone
1-Amino-5-benzamido-9,10-anthraquinone
1-Benzamido-5-amino-9,10-anthraquinone
5-Benzamido-1-aminoanthraquinone
1-Benzamido-5-aminoanthraquinone
1-Amino-5-benzamidoanthraquinone
NSC 13981
Identifiers:
SMILES:
Nc1cccc2c1C(=O)c1cccc(N=C(O)c3ccccc3)c1C2=O
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)
Key Properties
Melting Point
258-260 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.35 g/mol | CAS Common Chemistry |
| 342.3540000000001 g/mol | RDKit | |
| 342.10044230799997 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 |
| Molar Refractivity | 99.42920000000002 | RDKit |
