1-(3,4-dimethylphenyl)-4-isocyanatopyrrolidin-2-one

• ChemBase ID: 116660
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1(C(=O)CC(C1)N=C=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=C=NC1CC(=O)N(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14N2O2/c1-9-3-4-12(5-10(9)2)15-7-11(14-8-16)6-13(15)17/h3-5,11H,6-7H2,1-2H3
• InChIKey: NJCMBVVLWSFYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-4-isocyanatopyrrolidin-2-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-4-isocyanatopyrrolidin-2-one
• Synonyms: 1-(3,4-Dimethylphenyl)-4-isocyanato-2-pyrrolidinone

Database IDs

• MDL Number: MFCD11593911
• PubChem SID: 162101807
• PubChem CID: 45496499

CALCULATED PROPERTIES

• Acid pKa: 16.936424
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8858293
• LogD (pH = 7.4): 1.8858293
• Log P: 1.8858293
• Molar Refractivity: 63.299 cm^3
• Polarizability: 24.035702 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.415

Product Information

• Purity: 95+%