3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide

• ChemBase ID: 33209
• Molecular Formular: C14H12ClN3O2
• Molecular Mass: 289.71698
• Monoisotopic Mass: 289.06180432
• SMILES: C(=O)(Nc1ccc(C(=O)NN)cc1)c1cc(Cl)ccc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C14H12ClN3O2/c15-11-3-1-2-10(8-11)13(19)17-12-6-4-9(5-7-12)14(20)18-16/h1-8H,16H2,(H,17,19)(H,18,20)
• InChIKey: YQIWMXBIDXHIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide
• IUPAC Traditional name: 3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide
• Synonyms: 3-Chloro-N-[4-(hydrazinocarbonyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD02255670
• PubChem SID: 160996516
• PubChem CID: 25219116

CALCULATED PROPERTIES

• Acid pKa: 11.233997
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2224433
• LogD (pH = 7.4): 2.223268
• Log P: 2.2233398
• Molar Refractivity: 79.9588 cm^3
• Polarizability: 29.084332 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false