1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 309269
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [nH]1c(=O)n(c2c(c1=O)cccc2)C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13)
• InChIKey: RWFOOMQYIRITHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 1-methyl-3H-quinazoline-2,4-dione
• Synonyms: 1-methyl-2,4(1H,3H)-quinazolinedione

Database IDs

• CAS Number: 604-50-2
• MDL Number: MFCD00731030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6109818
• LogD (pH = 7.4): 0.6084908
• Log P: 0.61101365
• Molar Refractivity: 46.892 cm^3
• Polarizability: 17.344149 Å^3
• Polar Surface Area: 49.41 Å^2