N-(5-nitro-2-propoxyphenyl)acetamide

• ChemBase ID: 251237
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: [N+](=O)(c1cc(NC(=O)C)c(cc1)OCCC)[O-]
• Canonical SMILES: CCCOc1ccc(cc1NC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)
• InChIKey: OPTZOXDYEFIPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-nitro-2-propoxyphenyl)acetamide
• IUPAC Traditional name: N-(5-nitro-2-propoxyphenyl)acetamide
• Synonyms: N-(5-nitro-2-propoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD00481149
• PubChem SID: 164307147
• PubChem CID: 68377

CALCULATED PROPERTIES

• Acid pKa: 12.216863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8725994
• LogD (pH = 7.4): 1.8725932
• Log P: 1.8725995
• Molar Refractivity: 63.9815 cm^3
• Polarizability: 23.335814 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%