6-(3-bromophenyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 251021
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: N1C(=O)NC(CC1=O)c1cc(Br)ccc1
• Canonical SMILES: O=C1NC(=O)NC(C1)c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrN2O2/c11-7-3-1-2-6(4-7)8-5-9(14)13-10(15)12-8/h1-4,8H,5H2,(H2,12,13,14,15)
• InChIKey: DAVLDCZYGOJRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-bromophenyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 6-(3-bromophenyl)-1,3-diazinane-2,4-dione
• Synonyms: 6-(3-bromophenyl)-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD05262779
• PubChem SID: 164306931
• PubChem CID: 4036042

CALCULATED PROPERTIES

• Acid pKa: 11.403292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3397845
• LogD (pH = 7.4): 1.3397424
• Log P: 1.3397851
• Molar Refractivity: 57.6511 cm^3
• Polarizability: 22.31221 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%