4-(oct-1-yn-1-yl)benzonitrile

• ChemBase ID: 82954
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: N#Cc1ccc(cc1)C#CCCCCCC
• Canonical SMILES: CCCCCCC#Cc1ccc(cc1)C#N
• InChI: InChI=1S/C15H17N/c1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14/h9-12H,2-6H2,1H3
• InChIKey: NZAFXMNWVHJORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oct-1-yn-1-yl)benzonitrile
• IUPAC Traditional name: 4-(oct-1-yn-1-yl)benzonitrile
• Synonyms: 4-oct-1-ynylbenzonitrile

Database IDs

• MDL Number: MFCD01763972
• PubChem SID: 162070073
• PubChem CID: 597797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0394506
• LogD (pH = 7.4): 5.0394506
• Log P: 5.0394506
• Molar Refractivity: 65.4577 cm^3
• Polarizability: 25.83258 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false