2,4-dichloro-N'-(2-chloro-5-nitrobenzoyl)benzohydrazide

• ChemBase ID: 79174
• Molecular Formular: C14H8Cl3N3O4
• Molecular Mass: 388.59002
• Monoisotopic Mass: 386.95803879
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1Cl)Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H8Cl3N3O4/c15-7-1-3-9(12(17)5-7)13(21)18-19-14(22)10-6-8(20(23)24)2-4-11(10)16/h1-6H,(H,18,21)(H,19,22)
• InChIKey: BVMPUUCIKSIENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N'-(2-chloro-5-nitrobenzoyl)benzohydrazide
• IUPAC Traditional name: 2,4-dichloro-N'-(2-chloro-5-nitrobenzoyl)benzohydrazide
• Synonyms: N'1-(2,4-dichlorobenzoyl)-2-chloro-5-nitrobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00117799
• PubChem SID: 162043937
• PubChem CID: 3521411

CALCULATED PROPERTIES

• Acid pKa: 11.46541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.840729
• LogD (pH = 7.4): 3.8406963
• Log P: 3.8407295
• Molar Refractivity: 90.4119 cm^3
• Polarizability: 33.418003 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true