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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
Names and Synonyms:
Quinazolinedione
2,4(1H,3H)-Quinazolinedione
Benzoyleneurea
Urea, benzoylene-
Quinazolinedione
1,2,3,4-Tetrahydroquinazoline-2,4-dione
2,4-Dihydroxyquinazoline
Quinazoline-2,4-dione
Benzouracil
2,4-Dioxotetrahydroquinazoline
2,4-Quinazolinediol
1,2,3,4-Tetrahydro-2,4-dioxoquinazoline
NSC 2108
y-Thymine
yT
2-Hydroxy-3,4-dihydroquinazolin-4-one
Identifiers:
SMILES:
Oc1nc(O)c2ccccc2n1
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)
Key Properties
Melting Point
300 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.042927432 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 |
| LogP | 1.0409999999999995 | RDKit |
| Molar Refractivity | 42.86760000000002 | RDKit |
