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Molecule
Quinazolinone
CAS: 491-36-1 · C8H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 491-36-1
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
491-36-1
SMILES
Oc1ncnc2ccccc12
InChI Key
QMNUDYFKZYBWQX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
Names and Synonyms
- Quinazolinone Synonym
- 4(3H)-Quinazolinone Synonym
- 4(1H)-Quinazolinone Synonym
- 4-Quinazolone Synonym
- 4-Quinazolinone Synonym
- 4-Quinazolinol Synonym
- 4-Hydroxyquinazoline Synonym
- 4-Oxoquinazoline Synonym
- 4(3H)-Quinazolone Synonym
- 4-Oxo-3,4-dihydroquinazoline Synonym
- 3,4-Dihydroquinazolin-4-one Synonym
- NSC 5863 Synonym
- C 201-0583 Synonym
- 1H-Quinazolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.149 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinazolinone | CAS Common Chemistry |
| Name | 4(1H)-Quinazolinone | CAS Common Chemistry |
| Canonical SMILES | O=C1N=CNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QMNUDYFKZYBWQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217.5 °C | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.3354 | RDKit |
| Molar Refractivity | 41.20280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
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 = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
