3-ethenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 121939
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1(=O)n(cnc2c1cccc2)C=C
• Canonical SMILES: C=Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O/c1-2-12-7-11-9-6-4-3-5-8(9)10(12)13/h2-7H,1H2
• InChIKey: OVFSZBJQQPPLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-ethenylquinazolin-4-one
• Synonyms: 3-vinylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162216292
• PubChem CID: 928500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4525543
• LogD (pH = 7.4): 1.4530854
• Log P: 1.4530922
• Molar Refractivity: 51.4883 cm^3
• Polarizability: 18.418127 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true