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

• ChemBase ID: 79171
• Molecular Formular: C14H10ClN3O4
• Molecular Mass: 319.6999
• Monoisotopic Mass: 319.0359835
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccccc1)Cl)[O-]
• Canonical SMILES: O=C(c1ccccc1)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClN3O4/c15-12-7-6-10(18(21)22)8-11(12)14(20)17-16-13(19)9-4-2-1-3-5-9/h1-8H,(H,16,19)(H,17,20)
• InChIKey: NZQOLFJKEMTMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117796
• PubChem SID: 162043934
• PubChem CID: 5708494

CALCULATED PROPERTIES

• Acid pKa: 11.534019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6326396
• LogD (pH = 7.4): 2.6326118
• Log P: 2.6326401
• Molar Refractivity: 80.8023 cm^3
• Polarizability: 29.47829 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true