2-[(2,4-dimethoxyphenyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33961
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: [N+](=O)(c1cc(c(Nc2c(cc(cc2)OC)OC)cc1)C#N)[O-]
• Canonical SMILES: COc1ccc(c(c1)OC)Nc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O4/c1-21-12-4-6-14(15(8-12)22-2)17-13-5-3-11(18(19)20)7-10(13)9-16/h3-8,17H,1-2H3
• InChIKey: SAGBSDVXSDAQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethoxyphenyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(2,4-dimethoxyphenyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(2,4-Dimethoxyphenyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD09455393
• PubChem SID: 160997268
• PubChem CID: 7923092

CALCULATED PROPERTIES

• Acid pKa: 15.937789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8939095
• LogD (pH = 7.4): 2.8939095
• Log P: 2.8939095
• Molar Refractivity: 80.5169 cm^3
• Polarizability: 29.825985 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false