2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

• ChemBase ID: 252836
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: N1(C(=O)NCC1=O)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C(=O)CNC1=O
• InChI: InChI=1S/C11H9N3O2/c12-5-8-3-1-2-4-9(8)7-14-10(15)6-13-11(14)16/h1-4H,6-7H2,(H,13,16)
• InChIKey: CSMCQQCRZAHGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD08691174
• PubChem SID: 164308746
• PubChem CID: 16227454

CALCULATED PROPERTIES

• Acid pKa: 10.951609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3540234
• LogD (pH = 7.4): 0.35390437
• Log P: 0.35402492
• Molar Refractivity: 56.277 cm^3
• Polarizability: 21.24768 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%