2-(4-chlorobut-2-en-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 83907
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: N1(C(=O)c2ccccc2C1=O)C/C=C/CCl
• Canonical SMILES: ClC/C=C/CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8H2
• InChIKey: VSGHWUAHVBTJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobut-2-en-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-chlorobut-2-en-1-yl)isoindole-1,3-dione
• Synonyms: 2-(4-chloro-2-butenyl)-1,3-isoindolinedione

Database IDs

• MDL Number: MFCD00608158
• PubChem SID: 162071023
• PubChem CID: 5709374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1088047
• LogD (pH = 7.4): 2.1088047
• Log P: 2.1088047
• Molar Refractivity: 63.8734 cm^3
• Polarizability: 23.109852 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true