2-[(4-chlorophenyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33973
• Molecular Formular: C13H8ClN3O2
• Molecular Mass: 273.67452
• Monoisotopic Mass: 273.03050419
• SMILES: [N+](=O)(c1cc(c(Nc2ccc(Cl)cc2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClN3O2/c14-10-1-3-11(4-2-10)16-13-6-5-12(17(18)19)7-9(13)8-15/h1-7,16H
• InChIKey: JPILGPVACOGYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(4-chlorophenyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(4-Chlorophenyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04537707
• PubChem SID: 160997280
• PubChem CID: 3432333

CALCULATED PROPERTIES

• Acid pKa: 16.655598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8132966
• LogD (pH = 7.4): 3.8132966
• Log P: 3.8132966
• Molar Refractivity: 72.3953 cm^3
• Polarizability: 26.642008 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