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8-Hydroxy-2-Methyl-4(3H)-Quinazolinone
CAS: 90417-38-2 | C9H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90417-38-2
Molecular Formula:
C9H8N2O2
Molecular Mass:
176.18 g/mol
Names and Synonyms:
8-Hydroxy-2-Methyl-4(3H)-Quinazolinone
4(3H)-Quinazolinone, 8-hydroxy-2-methyl-
4(1H)-Quinazolinone, 8-hydroxy-2-methyl-
8-Hydroxy-2-methyl-4(3H)-quinazolinone
Nu 1025
NSC 696807
Identifiers:
SMILES:
Cc1nc(O)c2cccc(O)c2n1
InChI:
InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
Key Properties
Melting Point
248 °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 | 176.18 g/mol | CAS Common Chemistry |
| 176.17499999999995 g/mol | RDKit | |
| 176.058577496 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC=2C(O)=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YJDAOHJWLUNFLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | 8-Hydroxy-2-methyl-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.3494199999999998 | RDKit |
| Molar Refractivity | 47.60460000000002 | RDKit |
