3-(4-nitrophenyl)pyrrolidin-2-one

• ChemBase ID: 248391
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: [N+](=O)(c1ccc(C2C(=O)NCC2)cc1)[O-]
• Canonical SMILES: O=C1NCCC1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c13-10-9(5-6-11-10)7-1-3-8(4-2-7)12(14)15/h1-4,9H,5-6H2,(H,11,13)
• InChIKey: XLERBMMVUHGRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(4-nitrophenyl)pyrrolidin-2-one
• Synonyms: 3-(4-nitrophenyl)pyrrolidin-2-one

Database IDs

• PubChem SID: 164304301
• PubChem CID: 71758472

CALCULATED PROPERTIES

• Acid pKa: 13.302226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0371652
• LogD (pH = 7.4): 1.0371647
• Log P: 1.0371652
• Molar Refractivity: 54.2521 cm^3
• Polarizability: 20.082273 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.328

Product Information

• Purity: null%