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

• ChemBase ID: 79167
• Molecular Formular: C18H18ClN3O4
• Molecular Mass: 375.80622
• Monoisotopic Mass: 375.09858375
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1)C(C)(C)C)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C18H18ClN3O4/c1-18(2,3)12-6-4-11(5-7-12)16(23)20-21-17(24)14-10-13(22(25)26)8-9-15(14)19/h4-10H,1-3H3,(H,20,23)(H,21,24)
• InChIKey: OVDWAXMSQYEQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N'-(2-chloro-5-nitrobenzoyl)benzohydrazide
• IUPAC Traditional name: 4-tert-butyl-N'-(2-chloro-5-nitrobenzoyl)benzohydrazide
• Synonyms: N'1-[4-(tert-butyl)benzoyl]-2-chloro-5-nitrobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00117792
• PubChem SID: 162043930
• PubChem CID: 3307900

CALCULATED PROPERTIES

• Acid pKa: 11.534641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1776958
• LogD (pH = 7.4): 4.177668
• Log P: 4.177696
• Molar Refractivity: 99.4682 cm^3
• Polarizability: 36.704945 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true