5-nitro-2-[(3,4,5-trimethoxyphenyl)amino]benzonitrile

• ChemBase ID: 33967
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: [N+](=O)(c1cc(c(Nc2cc(c(c(c2)OC)OC)OC)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1cc(OC)c(c(c1)OC)OC)[N+](=O)[O-]
• InChI: InChI=1S/C16H15N3O5/c1-22-14-7-11(8-15(23-2)16(14)24-3)18-13-5-4-12(19(20)21)6-10(13)9-17/h4-8,18H,1-3H3
• InChIKey: WDHVNWAIOIMCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(3,4,5-trimethoxyphenyl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[(3,4,5-trimethoxyphenyl)amino]benzonitrile
• Synonyms: 5-Nitro-2-[(3,4,5-trimethoxyphenyl)amino]-benzonitrile

Database IDs

• MDL Number: MFCD07832239
• PubChem SID: 160997274
• PubChem CID: 9279320

CALCULATED PROPERTIES

• Acid pKa: 16.57693
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7362382
• LogD (pH = 7.4): 2.7362382
• Log P: 2.7362382
• Molar Refractivity: 86.9801 cm^3
• Polarizability: 32.37356 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false