1-(3-fluorophenyl)-4-isocyanatopyrrolidin-2-one

• ChemBase ID: 116657
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: N1(C(=O)CC(C1)N=C=O)c1cc(F)ccc1
• Canonical SMILES: O=C=NC1CC(=O)N(C1)c1cccc(c1)F
• InChI: InChI=1S/C11H9FN2O2/c12-8-2-1-3-10(4-8)14-6-9(13-7-15)5-11(14)16/h1-4,9H,5-6H2
• InChIKey: PQNLRLPMLAGWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-4-isocyanatopyrrolidin-2-one
• IUPAC Traditional name: 1-(3-fluorophenyl)-4-isocyanatopyrrolidin-2-one
• Synonyms: 1-(3-Fluorophenyl)-4-isocyanato-2-pyrrolidinone

Database IDs

• MDL Number: MFCD11593947
• PubChem SID: 162101848
• PubChem CID: 45496497

CALCULATED PROPERTIES

• Acid pKa: 16.928585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0016886
• LogD (pH = 7.4): 1.0016886
• Log P: 1.0016886
• Molar Refractivity: 53.433 cm^3
• Polarizability: 20.266533 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.974

Product Information

• Purity: 95+%