methyl (2E)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)but-2-enoate

• ChemBase ID: 118907
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H11NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-7H,8H2,1H3/b7-4+
• InChIKey: LLDZOOUNGYCZSH-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)but-2-enoate
• IUPAC Traditional name: methyl (2E)-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
• Synonyms: methyl (2E)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)but-2-enoate

Database IDs

• CAS Number: 194093-31-7
• MDL Number: MFCD12923008
• PubChem SID: 162102581
• PubChem CID: 839217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4537147
• LogD (pH = 7.4): 1.4537147
• Log P: 1.4537147
• Molar Refractivity: 65.4589 cm^3
• Polarizability: 23.918524 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.484

Product Information

• Purity: 95+%