1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 239163
• Molecular Formular: C11H9ClN2O4
• Molecular Mass: 268.65316
• Monoisotopic Mass: 268.02508446
• SMILES: N1(C(=O)CCC1=O)Cc1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: O=C1CCC(=O)N1Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H9ClN2O4/c12-8-2-1-7(5-9(8)14(17)18)6-13-10(15)3-4-11(13)16/h1-2,5H,3-4,6H2
• InChIKey: KRTVEUXHLKRIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2,5-dione
• Synonyms: 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD11547891
• PubChem SID: 164295073
• PubChem CID: 43350315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4987065
• LogD (pH = 7.4): 1.4987065
• Log P: 1.4987065
• Molar Refractivity: 63.9202 cm^3
• Polarizability: 24.02776 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%