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Molecule
5,7-Difluoro-4(3H)-Quinazolinone
CAS: 379228-58-7 · C8H4F2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 379228-58-7
- Molecular Formula
- C8H4F2N2O
- Molecular Mass
- 182.13 g/mol
Identifiers
CAS Registry Number
379228-58-7
SMILES
Oc1ncnc2cc(F)cc(F)c12
InChI Key
DIQRRDUOMDYXDK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F2N2O/c9-4-1-5(10)7-6(2-4)11-3-12-8(7)13/h1-3H,(H,11,12,13)
Names and Synonyms
- 5,7-Difluoro-4(3H)-Quinazolinone Synonym
- 4(3H)-Quinazolinone, 5,7-difluoro- Synonym
- 4(1H)-Quinazolinone, 5,7-difluoro- Synonym
- 5,7-Difluoro-4(3H)-quinazolinone Synonym
- 5,7-Difluoro-3,4-dihydroquinazolin-4-one Synonym
- 5,7-Difluoroquinazolin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.13 g/mol | CAS Common Chemistry |
| 182.129 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC=2C=C(F)C=C(F)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F2N2O/c9-4-1-5(10)7-6(2-4)11-3-12-8(7)13/h1-3H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DIQRRDUOMDYXDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Difluoro-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.6135999999999997 | RDKit |
| 1.6136 | RDKit | |
| Molar Refractivity | 41.118800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.029169188 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 |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 182.13 g/mol. Edit any field — others recompute live.
