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Molecule
6,7-Dimethoxy-2,4(1H,3H)-Quinazolinedione
CAS: 28888-44-0 · C10H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28888-44-0
- Molecular Formula
- C10H10N2O4
- Molecular Mass
- 222.20 g/mol
Identifiers
CAS Registry Number
28888-44-0
SMILES
COc1cc2nc(O)nc(O)c2cc1OC
InChI Key
KWNQIIMVPSMYEM-UHFFFAOYSA-N
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)
Names and Synonyms
- 6,7-Dimethoxy-2,4(1H,3H)-Quinazolinedione Systematic Name
- 2,4(1H,3H)-Quinazolinedione, 6,7-dimethoxy- Synonym
- 6,7-Dimethoxy-2,4(1H,3H)-quinazolinedione Synonym
- 6,7-Dimethoxyquinazoline-2,4-dione Synonym
- 2,5-Dihydroxy-6,7-dimethoxyquinazoline Synonym
- 6,7-Dimethoxy-1H-quinazoline-2,4-dione Synonym
- 6,7-Dimethoxyquinazoline-2,4-diol Synonym
- 6,7-Dimethoxyquinazolin-2,4(1H,3H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.20 g/mol | CAS Common Chemistry |
| 222.2 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 |
| 83.64 Ų | chempirical lib | |
| LogP | 1.0581999999999996 | RDKit |
| 1.0582 | RDKit | |
| Molar Refractivity | 55.971600000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 222.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 222.20 g/mol. Edit any field — others recompute live.
