2-chloro-N'-(4-methylthiophene-2-carbonyl)acetohydrazide

• ChemBase ID: 81689
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: s1c(cc(c1)C)C(=O)NNC(=O)CCl
• Canonical SMILES: Cc1cc(sc1)C(=O)NNC(=O)CCl
• InChI: InChI=1S/C8H9ClN2O2S/c1-5-2-6(14-4-5)8(13)11-10-7(12)3-9/h2,4H,3H2,1H3,(H,10,12)(H,11,13)
• InChIKey: OCSFJXWDMXMKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(4-methylthiophene-2-carbonyl)acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-(4-methylthiophene-2-carbonyl)acetohydrazide
• Synonyms: N'2-(2-chloroacetyl)-4-methylthiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD00097799
• PubChem SID: 162068808
• PubChem CID: 2777623

CALCULATED PROPERTIES

• Molar Refractivity: 54.6866 cm^3
• Polarizability: 20.49635 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.5717587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.194837
• LogD (pH = 7.4): 1.0066268
• Log P: 1.1980833