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Quinazolinone
CAS: 491-36-1 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-36-1
Molecular Formula:
C8H6N2O
Molecular Weight:
146.14899999999997 g/mol
Names and Synonyms:
Quinazolinone
4(3H)-Quinazolinone
4(1H)-Quinazolinone
4-Quinazolone
4-Quinazolinone
4-Quinazolinol
4-Hydroxyquinazoline
4-Oxoquinazoline
4(3H)-Quinazolone
4-Oxo-3,4-dihydroquinazoline
3,4-Dihydroquinazolin-4-one
NSC 5863
C 201-0583
1H-Quinazolin-4-one
Identifiers:
SMILES:
Oc1ncnc2ccccc12
InChI:
InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Quinazolinone None | Legacy Database |
| cas-name | 4(1H)-Quinazolinone None | Legacy Database |
| cas-canonical-smile | O=C1N=CNC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=QMNUDYFKZYBWQX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 217.5 °C None | Legacy Database |
| wikipedia-name | Quinazolinone None | Legacy Database |
| LogP | 1.3354 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.20280000000002 | RDKit |
