2-(oct-7-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 65247
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCCCCCC#C
• Canonical SMILES: C#CCCCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H17NO2/c1-2-3-4-5-6-9-12-17-15(18)13-10-7-8-11-14(13)16(17)19/h1,7-8,10-11H,3-6,9,12H2
• InChIKey: XQFWQWUIBPUXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oct-7-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(oct-7-yn-1-yl)isoindole-1,3-dione
• Synonyms: 2-(7-Octyn-1-yl)-1H-isoindole-1,3-dione

Database IDs

• CAS Number: 17170-26-2
• MDL Number: MFCD18325177
• PubChem SID: 162030986
• PubChem CID: 56777084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.212118
• LogD (pH = 7.4): 3.212118
• Log P: 3.212118
• Molar Refractivity: 74.9507 cm^3
• Polarizability: 27.759634 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%