3-(2-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 308106
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O2/c1-8(14)6-13-7-12-10-5-3-2-4-9(10)11(13)15/h2-5,7H,6H2,1H3
• InChIKey: IVYYZSXTPJACKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-oxopropyl)quinazolin-4-one
• Synonyms: 3-(2-oxopropyl)-4(3H)-quinazolinone

Database IDs

• CAS Number: 5632-37-1
• MDL Number: MFCD01686480

CALCULATED PROPERTIES

• Molar Refractivity: 57.4318 cm^3
• Polarizability: 20.594316 Å^3
• Polar Surface Area: 49.74 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7549694
• LogD (pH = 7.4): 0.75601333
• Log P: 0.7560267