N'-(2-chloroacetyl)-2-(dichloromethyl)cyclopent-3-ene-1-carbohydrazide

• ChemBase ID: 80972
• Molecular Formular: C9H11Cl3N2O2
• Molecular Mass: 285.55484
• Monoisotopic Mass: 283.98861064
• SMILES: N(C(=O)C1C(C(Cl)Cl)C=CC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)C1CC=CC1C(Cl)Cl
• InChI: InChI=1S/C9H11Cl3N2O2/c10-4-7(15)13-14-9(16)6-3-1-2-5(6)8(11)12/h1-2,5-6,8H,3-4H2,(H,13,15)(H,14,16)
• InChIKey: RKESAPPEQAAMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-(dichloromethyl)cyclopent-3-ene-1-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-(dichloromethyl)cyclopent-3-ene-1-carbohydrazide
• Synonyms: N'1-(2-chloroacetyl)-2-(dichloromethyl)cyclopent-3-ene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00119443
• PubChem SID: 162068091
• PubChem CID: 2776821

CALCULATED PROPERTIES

• Acid pKa: 6.869304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.045791
• LogD (pH = 7.4): 0.55640745
• Log P: 1.0618536
• Molar Refractivity: 64.3634 cm^3
• Polarizability: 24.506834 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true