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

• ChemBase ID: 33974
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: [N+](=O)(c1cc(c(Nc2ccc(cc2)OC)cc1)C#N)[O-]
• Canonical SMILES: COc1ccc(cc1)Nc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O3/c1-20-13-5-2-11(3-6-13)16-14-7-4-12(17(18)19)8-10(14)9-15/h2-8,16H,1H3
• InChIKey: OLNZLNSNBDIURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04604665
• PubChem SID: 160997281
• PubChem CID: 5041406

CALCULATED PROPERTIES

• Acid pKa: 15.629894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0515807
• LogD (pH = 7.4): 3.0515807
• Log P: 3.0515807
• Molar Refractivity: 74.0537 cm^3
• Polarizability: 27.284597 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false