4,8-dibromotricyclo[3.3.1.0^{1,5}]nona-2,6-diene-2,6-dicarbonitrile

• ChemBase ID: 80261
• Molecular Formular: C11H6Br2N2
• Molecular Mass: 325.98674
• Monoisotopic Mass: 323.8897722
• SMILES: N#CC1=CC(C23C1(C2)C(C=C3C#N)Br)Br
• Canonical SMILES: BrC1C=C(C23C1(C2)C(=CC3Br)C#N)C#N
• InChI: InChI=1S/C11H6Br2N2/c12-8-1-6(3-14)10-5-11(8,10)7(4-15)2-9(10)13/h1-2,8-9H,5H2
• InChIKey: UIZAZOJTTAAYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dibromotricyclo[3.3.1.0^{1,5}]nona-2,6-diene-2,6-dicarbonitrile
• IUPAC Traditional name: 4,8-dibromotricyclo[3.3.1.0^{1,5}]nona-2,6-diene-2,6-dicarbonitrile
• Synonyms: 2,6-Dibromo-4,8-dicyanotricyclo[3.3.1.0(1,5)]nona-3,7-diene

Database IDs

• MDL Number: MFCD00829459
• PubChem SID: 162067381
• PubChem CID: 2775954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9953865
• LogD (pH = 7.4): 1.9953865
• Log P: 1.9953865
• Molar Refractivity: 64.4302 cm^3
• Polarizability: 23.751429 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true