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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
Identifiers
CAS Registry Number
91300-60-6
SMILES
O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChI Key
GXIJYWUWLNHKNW-UHFFFAOYSA-N
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
Names and Synonyms
- 6-(Phenylamino)-5,8-Quinolinedione Synonym
- 5,8-Quinolinedione, 6-(phenylamino)- Synonym
- 6-(Phenylamino)-5,8-quinolinedione Synonym
- LY 83583 Synonym
- 5,8-Dihydro-5,8-dioxo-6-(phenylamino)quinoline Synonym
- 6-Anilinoquinoline-5,8-quinone Synonym
- Comr 2029 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.26 g/mol | CAS Common Chemistry |
| 250.25699999999998 g/mol | RDKit | |
| 250.257 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 |
| 58.53 Ų | chempirical lib | |
| LogP | 2.456600000000001 | RDKit |
| 2.4566 | RDKit | |
| Molar Refractivity | 71.04570000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C15H10N2O2.
