4-[(3-bromophenyl)methyl]morpholine-3,5-dione

• ChemBase ID: 278708
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: N1(C(=O)COCC1=O)Cc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)CN1C(=O)COCC1=O
• InChI: InChI=1S/C11H10BrNO3/c12-9-3-1-2-8(4-9)5-13-10(14)6-16-7-11(13)15/h1-4H,5-7H2
• InChIKey: JLCSUPHQXMNQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-bromophenyl)methyl]morpholine-3,5-dione
• IUPAC Traditional name: 4-[(3-bromophenyl)methyl]morpholine-3,5-dione
• Synonyms: 4-[(3-bromophenyl)methyl]morpholine-3,5-dione

Database IDs

• MDL Number: MFCD14649514
• PubChem SID: 164334618
• PubChem CID: 53536966

CALCULATED PROPERTIES

• Acid pKa: 16.9865
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2024293
• LogD (pH = 7.4): 1.2024293
• Log P: 1.2024293
• Molar Refractivity: 61.0582 cm^3
• Polarizability: 23.719465 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%