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Molecule
8-Hydroxy-2-Methyl-4(3H)-Quinazolinone
CAS: 90417-38-2 · C9H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90417-38-2
- Molecular Formula
- C9H8N2O2
- Molecular Mass
- 176.18 g/mol
Identifiers
CAS Registry Number
90417-38-2
SMILES
Cc1nc(O)c2cccc(O)c2n1
InChI Key
YJDAOHJWLUNFLX-UHFFFAOYSA-N
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)
Names and Synonyms
- 8-Hydroxy-2-Methyl-4(3H)-Quinazolinone Synonym
- 4(3H)-Quinazolinone, 8-hydroxy-2-methyl- Synonym
- 4(1H)-Quinazolinone, 8-hydroxy-2-methyl- Synonym
- 8-Hydroxy-2-methyl-4(3H)-quinazolinone Synonym
- Nu 1025 Synonym
- NSC 696807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.18 g/mol | CAS Common Chemistry |
| 176.17499999999995 g/mol | RDKit | |
| 176.175 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 |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 1.3494199999999998 | RDKit |
| 1.3494 | RDKit | |
| Molar Refractivity | 47.60460000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 176.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 176.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O2.
