1,4-diazabicyclo[2.2.2]octane-2-carbonitrile

• ChemBase ID: 236248
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: N12C(C#N)CN(CC1)CC2
• Canonical SMILES: N#CC1CN2CCN1CC2
• InChI: InChI=1S/C7H11N3/c8-5-7-6-9-1-3-10(7)4-2-9/h7H,1-4,6H2
• InChIKey: IQWWVMDVUGEKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazabicyclo[2.2.2]octane-2-carbonitrile
• IUPAC Traditional name: 1,4-diazabicyclo[2.2.2]octane-2-carbonitrile
• Synonyms: 1,4-diazabicyclo[2.2.2]octane-2-carbonitrile

Database IDs

• MDL Number: MFCD22391914
• PubChem SID: 164292158
• PubChem CID: 71755673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5845303
• LogD (pH = 7.4): -0.38949823
• Log P: -0.38634744
• Molar Refractivity: 38.8784 cm^3
• Polarizability: 15.060696 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.012

Product Information

• Purity: 95%