5-nitro-2-[(4-phenoxyphenyl)amino]benzonitrile

• ChemBase ID: 33979
• Molecular Formular: C19H13N3O3
• Molecular Mass: 331.32482
• Monoisotopic Mass: 331.09569129
• SMILES: [N+](=O)(c1cc(c(Nc2ccc(Oc3ccccc3)cc2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccc(cc1)Oc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H13N3O3/c20-13-14-12-16(22(23)24)8-11-19(14)21-15-6-9-18(10-7-15)25-17-4-2-1-3-5-17/h1-12,21H
• InChIKey: UUUDRVZQOIBAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(4-phenoxyphenyl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[(4-phenoxyphenyl)amino]benzonitrile
• Synonyms: 5-Nitro-2-[(4-phenoxyphenyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD09455426
• PubChem SID: 160997286
• PubChem CID: 7923048

CALCULATED PROPERTIES

• Acid pKa: 17.156597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.709539
• LogD (pH = 7.4): 4.709539
• Log P: 4.709539
• Molar Refractivity: 93.8313 cm^3
• Polarizability: 35.07196 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false