3-(3-methylthiophen-2-yl)-N'-(trichloroethenyl)prop-2-enehydrazide

• ChemBase ID: 81626
• Molecular Formular: C10H9Cl3N2OS
• Molecular Mass: 311.61526
• Monoisotopic Mass: 309.95011696
• SMILES: N(C(=C(Cl)Cl)Cl)NC(=O)/C=C/c1c(ccs1)C
• Canonical SMILES: O=C(/C=C/c1sccc1C)NNC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H9Cl3N2OS/c1-6-4-5-17-7(6)2-3-8(16)14-15-10(13)9(11)12/h2-5,15H,1H3,(H,14,16)
• InChIKey: XPIHVPFCCRFTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylthiophen-2-yl)-N'-(trichloroethenyl)prop-2-enehydrazide
• IUPAC Traditional name: 3-(3-methylthiophen-2-yl)-N'-(trichloroethenyl)prop-2-enehydrazide
• Synonyms: N'1-(2,3,3-trichloroacryloyl)-3-(3-methyl-2-thienyl)prop-2-enohydrazide

Database IDs

• MDL Number: MFCD01765503
• PubChem SID: 162068745
• PubChem CID: 5708848

CALCULATED PROPERTIES

• Acid pKa: 9.246363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7529917
• LogD (pH = 7.4): 3.7476232
• Log P: 3.7530608
• Molar Refractivity: 104.5668 cm^3
• Polarizability: 27.603611 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true