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

• ChemBase ID: 79161
• Molecular Formular: C14H9Cl2N3O4
• Molecular Mass: 354.14496
• Monoisotopic Mass: 352.99701114
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1)Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H9Cl2N3O4/c15-9-3-1-8(2-4-9)13(20)17-18-14(21)11-7-10(19(22)23)5-6-12(11)16/h1-7H,(H,17,20)(H,18,21)
• InChIKey: XBKNLDMWMOUDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117790
• PubChem SID: 162043924
• PubChem CID: 3810810

CALCULATED PROPERTIES

• Acid pKa: 11.53248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2366843
• LogD (pH = 7.4): 3.2366564
• Log P: 3.2366848
• Molar Refractivity: 85.6071 cm^3
• Polarizability: 31.433723 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true