3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzonitrile

• ChemBase ID: 262884
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n1(c(=O)[nH]cc1C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C11H9N3O/c1-8-7-13-11(15)14(8)10-4-2-3-9(5-10)6-12/h2-5,7H,1H3,(H,13,15)
• InChIKey: VXIVTYLTTCAYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(5-methyl-2-oxo-3H-imidazol-1-yl)benzonitrile
• Synonyms: 3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD13195909
• PubChem SID: 164318794
• PubChem CID: 45792185

CALCULATED PROPERTIES

• Acid pKa: 10.584035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5719249
• LogD (pH = 7.4): 1.5716654
• Log P: 1.5719283
• Molar Refractivity: 56.5596 cm^3
• Polarizability: 20.884703 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%