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6-(Phenylamino)-5,8-Quinolinedione
CAS: 91300-60-6 | C15H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91300-60-6
Molecular Formula:
C15H10N2O2
Molecular Mass:
250.26 g/mol
Names and Synonyms:
6-(Phenylamino)-5,8-Quinolinedione
5,8-Quinolinedione, 6-(phenylamino)-
6-(Phenylamino)-5,8-quinolinedione
LY 83583
5,8-Dihydro-5,8-dioxo-6-(phenylamino)quinoline
6-Anilinoquinoline-5,8-quinone
Comr 2029
Identifiers:
SMILES:
O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChI:
InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H
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 | 250.26 g/mol | CAS Common Chemistry |
| 250.25699999999998 g/mol | RDKit | |
| 250.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC=2C=CC=CC2)C(=O)C3=CC=CN=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H | CAS Common Chemistry |
| InChI Key | InChIKey=GXIJYWUWLNHKNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(Phenylamino)-5,8-quinolinedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.06 Ų | RDKit |
| LogP | 2.456600000000001 | RDKit |
| Molar Refractivity | 71.04570000000001 | RDKit |
