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2-Aminoanthraquinone
CAS: 117-79-3 | C14H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-79-3
Molecular Formula:
C14H9NO2
Molecular Mass:
223.23 g/mol
Names and Synonyms:
2-Aminoanthraquinone
9,10-Anthracenedione, 2-amino-
Anthraquinone, 2-amino-
2-Amino-9,10-anthracenedione
2-Aminoanthraquinone
2-Amino-9,10-anthraquinone
β-Aminoanthraquinone
NSC 5
2-Amino-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
Key Properties
Melting Point
302 °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 | 223.23 g/mol | CAS Common Chemistry |
| 223.231 g/mol | RDKit | |
| 223.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(N)=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XOGPDSATLSAZEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 302 °C | CAS Common Chemistry |
| Name | 2-Aminoanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 2.0442 | RDKit |
| Molar Refractivity | 64.16140000000001 | RDKit |
