1-[(4-chlorophenyl)methyl]-2-hydrazinyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 84478
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: N1(C(=NCC1=O)NN)Cc1ccc(cc1)Cl
• Canonical SMILES: NNC1=NCC(=O)N1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN4O/c11-8-3-1-7(2-4-8)6-15-9(16)5-13-10(15)14-12/h1-4H,5-6,12H2,(H,13,14)
• InChIKey: NZKKHCVGVIZZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2-hydrazinyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-2-hydrazinyl-5H-imidazol-4-one
• Synonyms: 1-(4-Chlorobenzyl)-2-hydrazino-4,5-dihydro-1H-imidazol-5-one

Database IDs

• MDL Number: MFCD00662319
• PubChem SID: 162071594
• PubChem CID: 2782121

CALCULATED PROPERTIES

• Acid pKa: 13.972066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7275664
• LogD (pH = 7.4): 0.93695587
• Log P: 0.9401592
• Molar Refractivity: 72.5163 cm^3
• Polarizability: 23.371353 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful