N-(2-hydroxyphenyl)-2,4-dinitrobenzamide

• ChemBase ID: 76608
• Molecular Formular: C13H9N3O6
• Molecular Mass: 303.22706
• Monoisotopic Mass: 303.04913502
• SMILES: [N+](=O)(c1cc(ccc1C(=O)Nc1ccccc1O)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1O
• InChI: InChI=1S/C13H9N3O6/c17-12-4-2-1-3-10(12)14-13(18)9-6-5-8(15(19)20)7-11(9)16(21)22/h1-7,17H,(H,14,18)
• InChIKey: HMQOJYMXOROBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyphenyl)-2,4-dinitrobenzamide
• IUPAC Traditional name: N-(2-hydroxyphenyl)-2,4-dinitrobenzamide
• Synonyms: 2,4-Dinitro-N-(2-hydroxyphenyl)benzamide

Database IDs

• MDL Number: MFCD01811131
• PubChem SID: 162041512
• PubChem CID: 4679374

CALCULATED PROPERTIES

• Acid pKa: 7.503978
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6372836
• LogD (pH = 7.4): 2.3918478
• Log P: 2.6415336
• Molar Refractivity: 78.2218 cm^3
• Polarizability: 27.447317 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant