2-[2,5-dibromo-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

• ChemBase ID: 78548
• Molecular Formular: C12H2Br2N4
• Molecular Mass: 361.97908
• Monoisotopic Mass: 359.86462008
• SMILES: N#CC(=c1c(cc(=C(C#N)C#N)c(c1)Br)Br)C#N
• Canonical SMILES: N#CC(=c1cc(Br)c(=C(C#N)C#N)cc1Br)C#N
• InChI: InChI=1S/C12H2Br2N4/c13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-2H
• InChIKey: OJFNHXWMRQGERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dibromo-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[2,5-dibromo-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• Synonyms: 2,2'-(2,5-Dibromocyclohexa-2,5-diene-1,4-diylidene)dimalononitrile

Database IDs

• MDL Number: MFCD08741418
• PubChem SID: 162043311
• PubChem CID: 5257218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5504824
• LogD (pH = 7.4): 1.5504824
• Log P: 1.5504824
• Molar Refractivity: 76.2568 cm^3
• Polarizability: 26.329731 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true