2-{[2-(2-methoxyphenoxy)ethyl]amino}-5-nitrobenzonitrile

• ChemBase ID: 33968
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCOc1c(OC)cccc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCOc1ccccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C16H15N3O4/c1-22-15-4-2-3-5-16(15)23-9-8-18-14-7-6-13(19(20)21)10-12(14)11-17/h2-7,10,18H,8-9H2,1H3
• InChIKey: XZLIBGCNMABVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-methoxyphenoxy)ethyl]amino}-5-nitrobenzonitrile
• IUPAC Traditional name: 2-{[2-(2-methoxyphenoxy)ethyl]amino}-5-nitrobenzonitrile
• Synonyms: 2-{[2-(2-Methoxyphenoxy)ethyl]amino}-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04948711
• PubChem SID: 160997275
• PubChem CID: 4779771

CALCULATED PROPERTIES

• Acid pKa: 12.706184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7284827
• LogD (pH = 7.4): 2.7284827
• Log P: 2.7284827
• Molar Refractivity: 86.3135 cm^3
• Polarizability: 31.6643 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false