2,3,3-trichloro-N'-(4-methylthiophene-2-carbonyl)prop-2-enehydrazide

• ChemBase ID: 81681
• Molecular Formular: C9H7Cl3N2O2S
• Molecular Mass: 313.58808
• Monoisotopic Mass: 311.92938151
• SMILES: s1c(cc(c1)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(c1scc(c1)C)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H7Cl3N2O2S/c1-4-2-5(17-3-4)8(15)13-14-9(16)6(10)7(11)12/h2-3H,1H3,(H,13,15)(H,14,16)
• InChIKey: CGOKYGMVJSVDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-(4-methylthiophene-2-carbonyl)prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-(4-methylthiophene-2-carbonyl)prop-2-enehydrazide
• Synonyms: N'2-(2,3,3-trichloroacryloyl)-4-methylthiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00097798
• PubChem SID: 162068800
• PubChem CID: 2777615

CALCULATED PROPERTIES

• Acid pKa: 4.428076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8233548
• LogD (pH = 7.4): 1.6209494
• Log P: 2.5603132
• Molar Refractivity: 79.772 cm^3
• Polarizability: 25.975788 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true