5-(3-bromophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 126264
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: Brc1cccc(c1)C1(CC)C(=O)NC(=O)NC1=O
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1cccc(c1)Br
• InChI: InChI=1S/C12H11BrN2O3/c1-2-12(7-4-3-5-8(13)6-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
• InChIKey: DFTKCGKSDZVCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: brophebarbital
• Synonyms: Brophebarbital; Brophebarbital

Database IDs

• CAS Number: 3865-10-9
• PubChem SID: 162220603
• PubChem CID: 57458865
• Chemspider ID: 27289066
• Wikipedia Title: Brophebarbital

CALCULATED PROPERTIES

• Acid pKa: 7.886707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.173324
• LogD (pH = 7.4): 2.054125
• Log P: 2.1750827
• Molar Refractivity: 67.3691 cm^3
• Polarizability: 26.101215 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true