N'-(2-bromo-3-phenylprop-2-en-1-ylidene)ethoxycarbohydrazide

• ChemBase ID: 83110
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: N(=C\C(=C\c1ccccc1)\Br)/NC(=O)OCC
• Canonical SMILES: CCOC(=O)N/N=C/C(=C/c1ccccc1)/Br
• InChI: InChI=1S/C12H13BrN2O2/c1-2-17-12(16)15-14-9-11(13)8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,16)
• InChIKey: MKKMOVZWUSPEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-bromo-3-phenylprop-2-en-1-ylidene)ethoxycarbohydrazide
• IUPAC Traditional name: N'-(2-bromo-3-phenylprop-2-en-1-ylidene)ethoxycarbohydrazide
• Synonyms: ethyl 2-(2-bromo-3-phenylprop-2-enylidene)hydrazine-1-carboxylate

Database IDs

• MDL Number: MFCD00123744
• PubChem SID: 162070229
• PubChem CID: 9582265

CALCULATED PROPERTIES

• Acid pKa: 10.635225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.930436
• LogD (pH = 7.4): 2.9302177
• Log P: 2.9304416
• Molar Refractivity: 71.039 cm^3
• Polarizability: 26.571287 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true