2-[N-(4-nitrophenyl)carboximidoyl]phenol

• ChemBase ID: 112407
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: Oc1ccccc1/C=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Oc1ccccc1/C=N/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O3/c16-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)15(17)18/h1-9,16H
• InChIKey: OEJXTWLBSDOISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-nitrophenyl)carboximidoyl]phenol
• IUPAC Traditional name: 2-[N-(4-nitrophenyl)carboximidoyl]phenol
• Synonyms: SALICYLIDENE-(p-NITROANIL)

Database IDs

• CAS Number: 788-25-0
• PubChem SID: 162097375
• PubChem CID: 5951014

CALCULATED PROPERTIES

• Acid pKa: 8.33313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.483285
• LogD (pH = 7.4): 3.436337
• Log P: 3.4839256
• Molar Refractivity: 70.6932 cm^3
• Polarizability: 24.930767 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223776

MP Biomedicals Rare Chemical collection