1-aminocyclooctane-1-carbonitrile

• ChemBase ID: 255884
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N#CC1(N)CCCCCCC1
• Canonical SMILES: N#CC1(N)CCCCCCC1
• InChI: InChI=1S/C9H16N2/c10-8-9(11)6-4-2-1-3-5-7-9/h1-7,11H2
• InChIKey: OIDFXMAGNWNQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclooctane-1-carbonitrile
• IUPAC Traditional name: 1-aminocyclooctane-1-carbonitrile
• Synonyms: 1-aminocyclooctanecarbonitrile

Database IDs

• MDL Number: MFCD09738760
• PubChem SID: 164311794
• PubChem CID: 16791966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31644312
• LogD (pH = 7.4): 1.67872
• Log P: 1.8270283
• Molar Refractivity: 45.2387 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%