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

• ChemBase ID: 88809
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: N(c1c(cccc1)OC)c1ccc(cc1C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O3/c1-20-14-5-3-2-4-13(14)16-12-7-6-11(17(18)19)8-10(12)9-15/h2-8,16H,1H3
• InChIKey: ZTABZAZHPHLZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(2-methoxyphenyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-Cyano-2'-methoxy-4-nitrodiphenylamine; 2-[(2-Cyano-4-nitrophenyl)amino]anisole; 3-Cyano-4-[(2-methoxyphenyl)amino]nitrobenzene; 2-[(2-Methoxyphenyl)amino]-5-nitrobenzonitrile

Database IDs

• PubChem SID: 162104659
• PubChem CID: 9187339

CALCULATED PROPERTIES

• Acid pKa: 15.459974
• 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: 27.286396 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant