2-(2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl)propanedinitrile

• ChemBase ID: 81536
• Molecular Formular: C13H6Br2N4O
• Molecular Mass: 394.02094
• Monoisotopic Mass: 391.89083483
• SMILES: O1C(=C(C(c2cc(cc(c12)Br)Br)C(C#N)C#N)C#N)N
• Canonical SMILES: N#CC(C1C(=C(N)Oc2c1cc(Br)cc2Br)C#N)C#N
• InChI: InChI=1S/C13H6Br2N4O/c14-7-1-8-11(6(3-16)4-17)9(5-18)13(19)20-12(8)10(15)2-7/h1-2,6,11H,19H2
• InChIKey: VKCYCRDGBNCMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl)propanedinitrile
• IUPAC Traditional name: 2-(2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl)propanedinitrile
• Synonyms: 2-(2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl)malononitrile

Database IDs

• CAS Number: 175136-96-6
• MDL Number: MFCD00219026
• PubChem SID: 162068655
• PubChem CID: 2777428

CALCULATED PROPERTIES

• Acid pKa: 8.116515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4109142
• LogD (pH = 7.4): 2.337129
• Log P: 2.4120088
• Molar Refractivity: 88.7503 cm^3
• Polarizability: 29.564156 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true