1-(4-nitrophenyl)pyrrolidin-2-one

• ChemBase ID: 42019
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C1CCN(C1=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c13-10-2-1-7-11(10)8-3-5-9(6-4-8)12(14)15/h3-6H,1-2,7H2
• InChIKey: YYYMDBUHBOEDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-nitrophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-Nitrophenyl)-2-pyrrolidinone; 1-(4-nitrophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 13691-26-4
• MDL Number: MFCD00138492
• PubChem SID: 162046782
• PubChem CID: 299328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2420094
• LogD (pH = 7.4): 1.2420094
• Log P: 1.2420094
• Molar Refractivity: 53.2527 cm^3
• Polarizability: 20.07306 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 129 - 130 °C; 129-130°C
• Hydrophobicity(logP): 2.145

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%