methyl 2-bromo-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoate

• ChemBase ID: 34310
• Molecular Formular: C13H12BrNO4
• Molecular Mass: 326.14268
• Monoisotopic Mass: 324.99496987
• SMILES: c1cc2c(cc1)C(=O)N(C2=O)CCC(Br)C(=O)OC
• Canonical SMILES: COC(=O)C(CCN1C(=O)c2c(C1=O)cccc2)Br
• InChI: InChI=1S/C13H12BrNO4/c1-19-13(18)10(14)6-7-15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5,10H,6-7H2,1H3
• InChIKey: CZODFRDZBXWPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoate
• IUPAC Traditional name: methyl 2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoate
• Synonyms: Methyl 2-bromo-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate

Database IDs

• MDL Number: MFCD00983934
• PubChem SID: 160997617
• PubChem CID: 3626570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6628776
• LogD (pH = 7.4): 1.6628776
• Log P: 1.6628776
• Molar Refractivity: 72.0027 cm^3
• Polarizability: 27.036331 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false