N-(4-hydroxyphenyl)-3-nitrobenzamide

• ChemBase ID: 251167
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: [N+](=O)(c1cc(C(=O)Nc2ccc(cc2)O)ccc1)[O-]
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c16-12-6-4-10(5-7-12)14-13(17)9-2-1-3-11(8-9)15(18)19/h1-8,16H,(H,14,17)
• InChIKey: QRMFVSAMUVRYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00227269
• PubChem SID: 164307077
• PubChem CID: 4463595

CALCULATED PROPERTIES

• Acid pKa: 9.435943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7014995
• LogD (pH = 7.4): 2.6975944
• Log P: 2.7015495
• Molar Refractivity: 70.8971 cm^3
• Polarizability: 25.439684 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%