Back to Search
Molecule
6-Hydroxy-7-Methoxy-4(3H)-Quinazolinone
CAS: 179688-52-9 · C9H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 179688-52-9
- Molecular Formula
- C9H8N2O3
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
179688-52-9
SMILES
COc1cc2ncnc(O)c2cc1O
InChI Key
OKZIRNNFVQCDSA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O3/c1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6/h2-4,12H,1H3,(H,10,11,13)
Names and Synonyms
- 6-Hydroxy-7-Methoxy-4(3H)-Quinazolinone Synonym
- 4(3H)-Quinazolinone, 6-hydroxy-7-methoxy- Synonym
- 4(1H)-Quinazolinone, 6-hydroxy-7-methoxy- Synonym
- 6-Hydroxy-7-methoxy-4(3H)-quinazolinone Synonym
- 6-Hydroxy-7-methoxy-3,4-dihydroquinazolin-4-one Synonym
- 7-Methoxyquinazoline-4,6-diol Synonym
- 6-Hydroxy-7-methoxyquinazolin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.174 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC(OC)=C(O)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O3/c1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6/h2-4,12H,1H3,(H,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OKZIRNNFVQCDSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293 °C | CAS Common Chemistry |
| Name | 6-Hydroxy-7-methoxy-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.47000000000001 Ų | RDKit |
| 75.47 Ų | RDKit | |
| 74.41 Ų | chempirical lib | |
| LogP | 1.0495999999999999 | RDKit |
| 1.0496 | RDKit | |
| Molar Refractivity | 49.419600000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 192.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O3.
