N'-(2-chloro-5-nitrobenzoyl)-3-methoxybenzohydrazide

• ChemBase ID: 79173
• Molecular Formular: C15H12ClN3O5
• Molecular Mass: 349.72588
• Monoisotopic Mass: 349.04654818
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1cccc(c1)OC)Cl)[O-]
• Canonical SMILES: COc1cccc(c1)C(=O)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H12ClN3O5/c1-24-11-4-2-3-9(7-11)14(20)17-18-15(21)12-8-10(19(22)23)5-6-13(12)16/h2-8H,1H3,(H,17,20)(H,18,21)
• InChIKey: CLKWQNJFLVFLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloro-5-nitrobenzoyl)-3-methoxybenzohydrazide
• IUPAC Traditional name: N'-(2-chloro-5-nitrobenzoyl)-3-methoxybenzohydrazide
• Synonyms: N'1-(3-methoxybenzoyl)-2-chloro-5-nitrobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00117797
• PubChem SID: 162043936
• PubChem CID: 3304287

CALCULATED PROPERTIES

• Acid pKa: 11.530919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4749684
• LogD (pH = 7.4): 2.4749403
• Log P: 2.4749687
• Molar Refractivity: 87.2655 cm^3
• Polarizability: 32.034824 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true