1-(3-bromophenyl)piperidin-2-one

• ChemBase ID: 264629
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(C(=O)CCCC1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1CCCCC1=O
• InChI: InChI=1S/C11H12BrNO/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h3-5,8H,1-2,6-7H2
• InChIKey: UYKXCRWDVIEYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)piperidin-2-one
• IUPAC Traditional name: 1-(3-bromophenyl)piperidin-2-one
• Synonyms: 1-(3-bromophenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD04037063
• PubChem SID: 164320539
• PubChem CID: 24699489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5153465
• LogD (pH = 7.4): 2.5153465
• Log P: 2.5153465
• Molar Refractivity: 59.156 cm^3
• Polarizability: 22.782667 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%