N-(2-chlorophenyl)-1-(hydrazinecarbonyl)formamide

• ChemBase ID: 33307
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: C(=O)(C(=O)Nc1c(Cl)cccc1)NN
• Canonical SMILES: NNC(=O)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C8H8ClN3O2/c9-5-3-1-2-4-6(5)11-7(13)8(14)12-10/h1-4H,10H2,(H,11,13)(H,12,14)
• InChIKey: XAMLNTCWBYFUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-1-(hydrazinecarbonyl)formamide
• IUPAC Traditional name: N-(2-chlorophenyl)-1-(hydrazinecarbonyl)formamide
• Synonyms: N-(2-Chlorophenyl)-2-hydrazino-2-oxoacetamide

Database IDs

• MDL Number: MFCD02307752
• PubChem SID: 160996614
• PubChem CID: 13705678

CALCULATED PROPERTIES

• Acid pKa: 8.96536
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6708035
• LogD (pH = 7.4): 0.6608355
• Log P: 0.6711767
• Molar Refractivity: 53.827 cm^3
• Polarizability: 19.816147 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false