1-(2-methylbutan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 264002
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: N1(C(=O)C=CC1=O)C(CC)(C)C
• Canonical SMILES: CCC(N1C(=O)C=CC1=O)(C)C
• InChI: InChI=1S/C9H13NO2/c1-4-9(2,3)10-7(11)5-6-8(10)12/h5-6H,4H2,1-3H3
• InChIKey: HDOZKRMWDPYYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylbutan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-methylbutan-2-yl)pyrrole-2,5-dione
• Synonyms: 1-(2-methylbutan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11149227
• PubChem SID: 164319912
• PubChem CID: 28502564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1642551
• LogD (pH = 7.4): 1.1642551
• Log P: 1.1642551
• Molar Refractivity: 46.5777 cm^3
• Polarizability: 17.628757 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%