3-(bromomethyl)-3,5-dihydro-1H-2,4-benzodioxepine

• ChemBase ID: 120445
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O1C(OCc2c(C1)cccc2)CBr
• Canonical SMILES: BrCC1OCc2c(CO1)cccc2
• InChI: InChI=1S/C10H11BrO2/c11-5-10-12-6-8-3-1-2-4-9(8)7-13-10/h1-4,10H,5-7H2
• InChIKey: OWLOTYGUMKJPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-3,5-dihydro-1H-2,4-benzodioxepine
• IUPAC Traditional name: 3-(bromomethyl)-3,5-dihydro-1H-2,4-benzodioxepine
• Synonyms: 3-(bromomethyl)-1,5-dihydrobenzo[e][1,3]dioxepine

Database IDs

• PubChem SID: 162214798
• PubChem CID: 778699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7291374
• LogD (pH = 7.4): 2.7291374
• Log P: 2.7291374
• Molar Refractivity: 54.2876 cm^3
• Polarizability: 21.069876 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true