3-chloroadamantane-1-carbonitrile

• ChemBase ID: 247602
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: C12(C#N)CC3(CC(C1)CC(C2)C3)Cl
• Canonical SMILES: N#CC12CC3CC(C1)CC(C2)(C3)Cl
• InChI: InChI=1S/C11H14ClN/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13/h8-9H,1-6H2
• InChIKey: WEGYYUWQZAELJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroadamantane-1-carbonitrile
• IUPAC Traditional name: 3-chloroadamantane-1-carbonitrile
• Synonyms: 3-chloroadamantane-1-carbonitrile

Database IDs

• PubChem SID: 164303512
• PubChem CID: 3285632

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4771097
• LogD (pH = 7.4): 2.4771097
• Log P: 2.4771097
• Molar Refractivity: 52.1007 cm^3
• Polarizability: 20.4733 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%