2-{[1-(hydroxymethyl)cyclobutyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 38171
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C(C1(CO)CCC1)N1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: OCC1(CCC1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H15NO3/c16-9-14(6-3-7-14)8-15-12(17)10-4-1-2-5-11(10)13(15)18/h1-2,4-5,16H,3,6-9H2
• InChIKey: LHGLDKJTMYLNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(hydroxymethyl)cyclobutyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[1-(hydroxymethyl)cyclobutyl]methyl}isoindole-1,3-dione
• Synonyms: 2-{[1-(Hydroxymethyl)cyclobutyl]methyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD12028467
• PubChem SID: 161001478
• PubChem CID: 25220859

CALCULATED PROPERTIES

• Acid pKa: 15.069649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2394748
• LogD (pH = 7.4): 1.2394748
• Log P: 1.2394748
• Molar Refractivity: 66.9273 cm^3
• Polarizability: 25.093733 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false