3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile

• ChemBase ID: 267317
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: N1C(=O)C(NC1=O)(c1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C11H9N3O2/c1-11(9(15)13-10(16)14-11)8-4-2-3-7(5-8)6-12/h2-5H,1H3,(H2,13,14,15,16)
• InChIKey: WUIGRSIAJLDKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
• IUPAC Traditional name: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
• Synonyms: 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD16547555
• PubChem SID: 164323227
• PubChem CID: 47002991

CALCULATED PROPERTIES

• Acid pKa: 9.134362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77497137
• LogD (pH = 7.4): 0.7672291
• Log P: 0.775071
• Molar Refractivity: 55.8389 cm^3
• Polarizability: 21.245373 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%