2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carbonitrile

• ChemBase ID: 83611
• Molecular Formular: C14H15BrN2
• Molecular Mass: 291.1863
• Monoisotopic Mass: 290.04186049
• SMILES: N1(C2C(C#N)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: N#CC1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C14H15BrN2/c15-13-12-6-11(7-16)14(13)17(9-12)8-10-4-2-1-3-5-10/h1-5,11-14H,6,8-9H2
• InChIKey: DEEVDUKZMAWCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carbonitrile
• IUPAC Traditional name: 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carbonitrile
• Synonyms: 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carbonitrile

Database IDs

• CAS Number: 175204-15-6
• MDL Number: MFCD00210137
• PubChem SID: 162070728
• PubChem CID: 2780602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1875625
• LogD (pH = 7.4): 2.6489387
• Log P: 2.6595569
• Molar Refractivity: 71.5153 cm^3
• Polarizability: 27.592623 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true