1-[1-(pyridin-3-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 272466
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: N1(C(=O)C=CC1=O)C(c1cnccc1)C
• Canonical SMILES: O=C1C=CC(=O)N1C(c1cccnc1)C
• InChI: InChI=1S/C11H10N2O2/c1-8(9-3-2-6-12-7-9)13-10(14)4-5-11(13)15/h2-8H,1H3
• InChIKey: YGOGYJSXPXKYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyridin-3-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[1-(pyridin-3-yl)ethyl]pyrrole-2,5-dione
• Synonyms: 1-[1-(pyridin-3-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD12191079
• PubChem SID: 164328376
• PubChem CID: 43523756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44277415
• LogD (pH = 7.4): 0.5101992
• Log P: 0.51114887
• Molar Refractivity: 55.1226 cm^3
• Polarizability: 20.797686 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%