1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 237621
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CC=C
• Canonical SMILES: C=CCN1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17)
• InChIKey: WVOXIWJWBBJKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(prop-2-en-1-yl)isoindole-5-carboxylic acid
• Synonyms: 2-allyl-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 41441-42-3
• MDL Number: MFCD02905173
• PubChem SID: 164293531
• PubChem CID: 3507591

CALCULATED PROPERTIES

• Acid pKa: 3.5468283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6406798
• LogD (pH = 7.4): -2.0549326
• Log P: 1.3059318
• Molar Refractivity: 60.6304 cm^3
• Polarizability: 21.824772 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%