(4R,8R)-4,8-dibromobicyclo[3.3.1]nona-2,6-diene-2,6-dicarbonitrile

• ChemBase ID: 85223
• Molecular Formular: C11H8Br2N2
• Molecular Mass: 328.00262
• Monoisotopic Mass: 325.90542227
• SMILES: N#CC1=C[C@H](C2C(=C[C@H](C1C2)Br)C#N)Br
• Canonical SMILES: N#CC1=C[C@@H](Br)C2CC1[C@H](Br)C=C2C#N
• InChI: InChI=1S/C11H8Br2N2/c12-10-1-6(4-14)8-3-9(10)7(5-15)2-11(8)13/h1-2,8-11H,3H2/t8?,9?,10-,11-/m1/s1
• InChIKey: MEAIIRVSQNJTBF-JPPWEJMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R)-4,8-dibromobicyclo[3.3.1]nona-2,6-diene-2,6-dicarbonitrile
• IUPAC Traditional name: (4R,8R)-4,8-dibromobicyclo[3.3.1]nona-2,6-diene-2,6-dicarbonitrile
• Synonyms: 4,8-dibromobicyclo[3.3.1]nona-2,6-diene-2,6-dicarbonitrile

Database IDs

• MDL Number: MFCD00832240
• PubChem SID: 162072339
• PubChem CID: 2795230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.592248
• LogD (pH = 7.4): 2.592248
• Log P: 2.592248
• Molar Refractivity: 66.6382 cm^3
• Polarizability: 24.428226 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true