1-{4-[(2E)-3-(dimethylamino)prop-2-enoyl]phenyl}-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61302
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C(=O)/C=C/N(C)C)cc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)N1C(=O)C=CC1=O)C
• InChI: InChI=1S/C15H14N2O3/c1-16(2)10-9-13(18)11-3-5-12(6-4-11)17-14(19)7-8-15(17)20/h3-10H,1-2H3/b10-9+
• InChIKey: KUBRSVYHCQPZKQ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2E)-3-(dimethylamino)prop-2-enoyl]phenyl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-{4-[(2E)-3-(dimethylamino)prop-2-enoyl]phenyl}pyrrole-2,5-dione
• Synonyms: 1-{4-[(2E)-3-(Dimethylamino)prop-2-enoyl]phenyl}-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD19103651
• PubChem SID: 162027043
• PubChem CID: 56760908

CALCULATED PROPERTIES

• Acid pKa: 17.286856
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43832436
• LogD (pH = 7.4): 1.1257116
• Log P: 1.1477071
• Molar Refractivity: 76.7807 cm^3
• Polarizability: 28.15066 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false