2-{[1-(bromomethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 241349
• Molecular Formular: C15H16BrNO2
• Molecular Mass: 322.19704
• Monoisotopic Mass: 321.03644076
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1(CBr)CCCC1
• Canonical SMILES: BrCC1(CCCC1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H16BrNO2/c16-9-15(7-3-4-8-15)10-17-13(18)11-5-1-2-6-12(11)14(17)19/h1-2,5-6H,3-4,7-10H2
• InChIKey: JJADIYQCHDYFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(bromomethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[1-(bromomethyl)cyclopentyl]methyl}isoindole-1,3-dione
• Synonyms: 2-{[1-(bromomethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD20944654
• PubChem SID: 164297259
• PubChem CID: 65001222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2241306
• LogD (pH = 7.4): 3.2241306
• Log P: 3.2241306
• Molar Refractivity: 77.5628 cm^3
• Polarizability: 29.02037 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 4.127

Product Information

• Purity: 95%