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

• ChemBase ID: 33964
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCOC)[O-]
• Canonical SMILES: COCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c1-16-5-4-12-10-3-2-9(13(14)15)6-8(10)7-11/h2-3,6,12H,4-5H2,1H3
• InChIKey: NVHDTQZNUZQAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(2-methoxyethyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(2-Methoxyethyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD08878869
• PubChem SID: 160997271
• PubChem CID: 9186182

CALCULATED PROPERTIES

• Acid pKa: 12.739647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1951288
• LogD (pH = 7.4): 1.1951288
• Log P: 1.1951288
• Molar Refractivity: 60.3416 cm^3
• Polarizability: 21.439547 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false