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6,7-Dimethoxy-2,4(1H,3H)-Quinazolinedione
CAS: 28888-44-0 | C10H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28888-44-0
Molecular Formula:
C10H10N2O4
Molecular Mass:
222.20 g/mol
Names and Synonyms:
6,7-Dimethoxy-2,4(1H,3H)-Quinazolinedione
2,4(1H,3H)-Quinazolinedione, 6,7-dimethoxy-
6,7-Dimethoxy-2,4(1H,3H)-quinazolinedione
6,7-Dimethoxyquinazoline-2,4-dione
2,5-Dihydroxy-6,7-dimethoxyquinazoline
6,7-Dimethoxy-1H-quinazoline-2,4-dione
6,7-Dimethoxyquinazoline-2,4-diol
6,7-Dimethoxyquinazolin-2,4(1H,3H)-dione
Identifiers:
SMILES:
COc1cc2nc(O)nc(O)c2cc1OC
InChI:
InChI=1S/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14)
Key Properties
Melting Point
320-324 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 222.20 g/mol | CAS Common Chemistry |
| 222.2 g/mol | RDKit | |
| 222.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2=CC(OC)=C(OC)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KWNQIIMVPSMYEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320-324 °C | CAS Common Chemistry |
| Name | 6,7-Dimethoxy-2,4(1H,3H)-quinazolinedione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.7 Ų | RDKit |
| LogP | 1.0581999999999996 | RDKit |
| Molar Refractivity | 55.971600000000024 | RDKit |
