N-(2,5-dichlorophenyl)-1-(hydrazinecarbonyl)formamide

• ChemBase ID: 60451
• Molecular Formular: C8H7Cl2N3O2
• Molecular Mass: 248.06608
• Monoisotopic Mass: 246.99153184
• SMILES: C(=O)(C(=O)Nc1cc(ccc1Cl)Cl)NN
• Canonical SMILES: NNC(=O)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H7Cl2N3O2/c9-4-1-2-5(10)6(3-4)12-7(14)8(15)13-11/h1-3H,11H2,(H,12,14)(H,13,15)
• InChIKey: IRBBIOBIZFUEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dichlorophenyl)-1-(hydrazinecarbonyl)formamide
• IUPAC Traditional name: N-(2,5-dichlorophenyl)-1-(hydrazinecarbonyl)formamide
• Synonyms: N-(2,5-Dichlorophenyl)-2-hydrazino-2-oxoacetamide

Database IDs

• MDL Number: MFCD00560657
• PubChem SID: 162026192
• PubChem CID: 17349901

CALCULATED PROPERTIES

• Acid pKa: 8.30482
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.274375
• LogD (pH = 7.4): 1.2303437
• Log P: 1.2752213
• Molar Refractivity: 58.6318 cm^3
• Polarizability: 21.770147 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