2-chloro-N-(4-nitrophenyl)benzamide

• ChemBase ID: 164470
• Molecular Formular: C13H9ClN2O3
• Molecular Mass: 276.67516
• Monoisotopic Mass: 276.03016984
• SMILES: c1(ccccc1C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9ClN2O3/c14-12-4-2-1-3-11(12)13(17)15-9-5-7-10(8-6-9)16(18)19/h1-8H,(H,15,17)
• InChIKey: JKUFTSLAJUZNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-nitrophenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(4-nitrophenyl)benzamide
• Synonyms: 2-Chloro-N-(4-nitrophenyl)benzamide; 2-Chloro-4'-nitrobenzanilide

Database IDs

• CAS Number: 55501-45-6
• PubChem SID: 162258605
• PubChem CID: 2787761

CALCULATED PROPERTIES

• Acid pKa: 10.285007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6091528
• LogD (pH = 7.4): 3.608622
• Log P: 3.6091595
• Molar Refractivity: 73.721 cm^3
• Polarizability: 26.730375 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol