3'-(4-bromophenyl)-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one

• ChemBase ID: 85036
• Molecular Formular: C16H11BrO2
• Molecular Mass: 315.16134
• Monoisotopic Mass: 313.99424159
• SMILES: O1C2(C1c1ccc(cc1)Br)C(=O)c1ccccc1C2
• Canonical SMILES: Brc1ccc(cc1)C1OC21Cc1c(C2=O)cccc1
• InChI: InChI=1S/C16H11BrO2/c17-12-7-5-10(6-8-12)15-16(19-15)9-11-3-1-2-4-13(11)14(16)18/h1-8,15H,9H2
• InChIKey: NQZFTSFFBARDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(4-bromophenyl)-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one
• IUPAC Traditional name: 3'-(4-bromophenyl)-1H-spiro[indene-2,2'-oxirane]-3-one
• Synonyms: 2-(4-Benzylidene)-1-indanoneepoxide

Database IDs

• MDL Number: MFCD00220679
• PubChem SID: 162072152
• PubChem CID: 2795078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0660424
• LogD (pH = 7.4): 4.0660424
• Log P: 4.0660424
• Molar Refractivity: 75.8704 cm^3
• Polarizability: 29.298765 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true