3,5-dibromo-4-methoxybenzonitrile

• ChemBase ID: 86431
• Molecular Formular: C8H5Br2NO
• Molecular Mass: 290.9394
• Monoisotopic Mass: 288.87378779
• SMILES: N#Cc1cc(c(c(c1)Br)OC)Br
• Canonical SMILES: COc1c(Br)cc(cc1Br)C#N
• InChI: InChI=1S/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
• InChIKey: BUGMOVRSBPGSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-methoxybenzonitrile
• IUPAC Traditional name: 3,5-dibromo-4-methoxybenzonitrile
• Synonyms: 3,5-dibromo-4-methoxybenzonitrile

Database IDs

• CAS Number: 3336-39-8
• MDL Number: MFCD00017333
• PubChem SID: 162073547
• PubChem CID: 2743079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.209176
• LogD (pH = 7.4): 3.209176
• Log P: 3.209176
• Molar Refractivity: 53.4884 cm^3
• Polarizability: 20.61852 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true