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Molecule
Quinazolinedione
CAS: 86-96-4 · C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86-96-4
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
86-96-4
SMILES
Oc1nc(O)c2ccccc2n1
InChI Key
SDQJTWBNWQABLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Names and Synonyms
- Quinazolinedione Common Name
- 2,4(1H,3H)-Quinazolinedione Synonym
- Benzoyleneurea Synonym
- Urea, benzoylene- Synonym
- Quinazolinedione Synonym
- 1,2,3,4-Tetrahydroquinazoline-2,4-dione Synonym
- 2,4-Dihydroxyquinazoline Synonym
- Quinazoline-2,4-dione Synonym
- Benzouracil Synonym
- 2,4-Dioxotetrahydroquinazoline Synonym
- 2,4-Quinazolinediol Synonym
- 1,2,3,4-Tetrahydro-2,4-dioxoquinazoline Synonym
- NSC 2108 Synonym
- y-Thymine Synonym
- yT Synonym
- 2-Hydroxy-3,4-dihydroquinazolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SDQJTWBNWQABLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C | CAS Common Chemistry |
| Name | Quinazolinedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 1.0409999999999995 | RDKit |
| 1.041 | RDKit | |
| Molar Refractivity | 42.86760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 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.
External Resources
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MW = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
