3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile

• ChemBase ID: 255378
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1(c(ncc1)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Cn1ccnc1C
• InChI: InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3
• InChIKey: HMXUYPBDUYSWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(2-methylimidazol-1-yl)methyl]benzonitrile
• Synonyms: 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09931221
• PubChem SID: 164311288
• PubChem CID: 24692843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77411985
• LogD (pH = 7.4): 1.551481
• Log P: 1.7820859
• Molar Refractivity: 58.6844 cm^3
• Polarizability: 22.092323 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%