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

• ChemBase ID: 57861
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: C1=CC(=O)N(C1=O)c1cccc2c1cccc2
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc2c1cccc2
• InChI: InChI=1S/C14H9NO2/c16-13-8-9-14(17)15(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
• InChIKey: BAWHYOHVWHQWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(naphthalen-1-yl)pyrrole-2,5-dione
• Synonyms: N-(Naphthalen-1-yl)maleimide; 1-(1-Naphthyl)-1H-pyrrole-2,5-dione; N-(α-NAPHTHYL) MALEIMIDE; 1-Naphthalen-1-yl-pyrrole-2,5-dione

Database IDs

• CAS Number: 3369-39-9
• MDL Number: MFCD00019715
• PubChem SID: 162062624
• PubChem CID: 237517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2352076
• LogD (pH = 7.4): 2.2352083
• Log P: 2.2352083
• Molar Refractivity: 64.4759 cm^3
• Polarizability: 25.511799 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 112-118°C
• Hydrophobicity(logP): 2.323

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05225328

MP Biomedicals Rare Chemical collection