(3E)-3-[2-(2-bromo-4-methylphenyl)hydrazin-1-ylidene]piperidin-2-one

• ChemBase ID: 121540
• Molecular Formular: C12H14BrN3O
• Molecular Mass: 296.16306
• Monoisotopic Mass: 295.03202408
• SMILES: C\1(=N\Nc2c(cc(cc2)C)Br)/C(=O)NCCC1
• Canonical SMILES: Cc1ccc(c(c1)Br)N/N=C/1\CCCNC1=O
• InChI: InChI=1S/C12H14BrN3O/c1-8-4-5-10(9(13)7-8)15-16-11-3-2-6-14-12(11)17/h4-5,7,15H,2-3,6H2,1H3,(H,14,17)/b16-11+
• InChIKey: WJHHTFWGVUINRJ-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[2-(2-bromo-4-methylphenyl)hydrazin-1-ylidene]piperidin-2-one
• IUPAC Traditional name: (3E)-3-[2-(2-bromo-4-methylphenyl)hydrazin-1-ylidene]piperidin-2-one
• Synonyms: (E)-3-(2-(2-bromo-4-methylphenyl)hydrazono)piperidin-2-one

Database IDs

• PubChem SID: 162215893
• PubChem CID: 5903067

CALCULATED PROPERTIES

• Acid pKa: 12.468129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1066298
• LogD (pH = 7.4): 3.1066406
• Log P: 3.106649
• Molar Refractivity: 72.0056 cm^3
• Polarizability: 26.465889 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-1527

Z/E isomers