1-(3-nitrophenyl)pyrrolidin-2-one

• ChemBase ID: 263269
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: [N+](=O)(c1cc(N2C(=O)CCC2)ccc1)[O-]
• Canonical SMILES: O=C1CCCN1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c13-10-5-2-6-11(10)8-3-1-4-9(7-8)12(14)15/h1,3-4,7H,2,5-6H2
• InChIKey: XCCSTAQTJIWEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-nitrophenyl)pyrrolidin-2-one
• Synonyms: 1-(3-nitrophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 61372-79-0
• MDL Number: MFCD00736864
• PubChem SID: 164319179
• PubChem CID: 1512870

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: 20.073307 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%; 95+%