2-[(2-oxoazonan-1-yl)methyl]benzonitrile

• ChemBase ID: 511461
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: N1(C(=O)CCCCCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCCCCC1=O
• InChI: InChI=1S/C16H20N2O/c17-12-14-8-5-6-9-15(14)13-18-11-7-3-1-2-4-10-16(18)19/h5-6,8-9H,1-4,7,10-11,13H2
• InChIKey: BFALEDNXTAUDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0029106
• LogD (pH = 7.4): 3.0029106
• Log P: 3.0029106
• Molar Refractivity: 75.8928 cm^3
• Polarizability: 29.21061 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.85
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2