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

• ChemBase ID: 277004
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: [N+](=O)(c1c(N2C(=O)CCC2)cccc1)[O-]
• Canonical SMILES: O=C1CCCN1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c13-10-6-3-7-11(10)8-4-1-2-5-9(8)12(14)15/h1-2,4-5H,3,6-7H2
• InChIKey: USJGMOBQPGMBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329909
• PubChem SID: 164332914
• PubChem CID: 4826188

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: 54.2569 cm^3
• Polarizability: 20.07564 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%