4-chloro-N-(4-methylphenyl)-3-nitrobenzamide

• ChemBase ID: 269354
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: [N+](=O)(c1cc(C(=O)Nc2ccc(cc2)C)ccc1Cl)[O-]
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H11ClN2O3/c1-9-2-5-11(6-3-9)16-14(18)10-4-7-12(15)13(8-10)17(19)20/h2-8H,1H3,(H,16,18)
• InChIKey: RLMCOQACEIMCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-methylphenyl)-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-(4-methylphenyl)-3-nitrobenzamide
• Synonyms: 4-chloro-N-(4-methylphenyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01006988
• PubChem SID: 164325264
• PubChem CID: 711279

CALCULATED PROPERTIES

• Acid pKa: 11.966111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1225805
• LogD (pH = 7.4): 4.1225696
• Log P: 4.122581
• Molar Refractivity: 78.7622 cm^3
• Polarizability: 28.508455 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.958

Product Information

• Purity: 95%