1,4-dihydroquinazolin-4-one

• ChemBase ID: 129216
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: O=c1nc[nH]c2ccccc12
• Canonical SMILES: O=c1nc[nH]c2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
• InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: quinazolinone
• Synonyms: 4(3H)-Quinazolinone; 4(1H)-Quinazolinone; 3,4-Dihydroquinazolin-4-one; 4(3H)-Quinazolone; 4-Hydroxyquinazoline; 4-Oxo-3,4-dihydroquinazoline; 4-Oxoquinazoline; 4-Quinazolinol; 4-Quinazolinone; 4-Quinazolone; Quinazolinone

Database IDs

• CAS Number: 491-36-1
• PubChem SID: 162223513
• PubChem CID: 63112
• CHEMBL: 266540
• Chemspider ID: 56797
• Wikipedia Title: Quinazolinone

CALCULATED PROPERTIES

• Acid pKa: 8.718509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2421016
• LogD (pH = 7.4): 1.2230175
• Log P: 1.2423526
• Molar Refractivity: 42.466 cm^3
• Polarizability: 15.190603 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true