2-(2-butoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 57261
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCOCCCC
• Canonical SMILES: CCCCOCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H17NO3/c1-2-3-9-18-10-8-15-13(16)11-6-4-5-7-12(11)14(15)17/h4-7H,2-3,8-10H2,1H3
• InChIKey: MIMTYWQRBIETCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-butoxyethyl)isoindole-1,3-dione
• Synonyms: 2-(2-Butoxyethyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD12198096
• PubChem SID: 162062024
• PubChem CID: 12201134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1940227
• LogD (pH = 7.4): 2.1940227
• Log P: 2.1940227
• Molar Refractivity: 69.1286 cm^3
• Polarizability: 25.883177 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false