3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-propylpropanamide

• ChemBase ID: 275745
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: N1(C(=O)C=CC1=O)CCC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C10H14N2O3/c1-2-6-11-8(13)5-7-12-9(14)3-4-10(12)15/h3-4H,2,5-7H2,1H3,(H,11,13)
• InChIKey: OLHOMIBJLGPOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-propylpropanamide
• IUPAC Traditional name: 3-(2,5-dioxopyrrol-1-yl)-N-propylpropanamide
• Synonyms: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-propylpropanamide

Database IDs

• MDL Number: MFCD16130341
• PubChem SID: 164331655
• PubChem CID: 54593838

CALCULATED PROPERTIES

• Acid pKa: 15.588357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4011671
• LogD (pH = 7.4): -0.401167
• Log P: -0.401167
• Molar Refractivity: 55.0236 cm^3
• Polarizability: 20.732887 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%