1-(3-methylbutyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230609
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: N1(C(=O)C=CC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)C=CC1=O)C
• InChI: InChI=1S/C9H13NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3
• InChIKey: GKWTWIVDYGMTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-methylbutyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Methyl-butyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD02171174
• PubChem SID: 164286519
• PubChem CID: 2389943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1986912
• LogD (pH = 7.4): 1.1986912
• Log P: 1.1986912
• Molar Refractivity: 46.6703 cm^3
• Polarizability: 17.628757 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%