5-nitro-2-(phenylamino)benzonitrile

• ChemBase ID: 33970
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: [N+](=O)(c1cc(c(Nc2ccccc2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9N3O2/c14-9-10-8-12(16(17)18)6-7-13(10)15-11-4-2-1-3-5-11/h1-8,15H
• InChIKey: WTLOSFZRBXOZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(phenylamino)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(phenylamino)benzonitrile
• Synonyms: 2-Anilino-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04553288
• PubChem SID: 160997277
• PubChem CID: 7923026

CALCULATED PROPERTIES

• Acid pKa: 16.914093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2092519
• LogD (pH = 7.4): 3.2092519
• Log P: 3.2092519
• Molar Refractivity: 67.5905 cm^3
• Polarizability: 24.751717 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false