N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide

• ChemBase ID: 83641
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: [N+](=O)(c1cc(c(cc1Cl)NC(=O)C)OCCC)[O-]
• Canonical SMILES: CCCOc1cc([N+](=O)[O-])c(cc1NC(=O)C)Cl
• InChI: InChI=1S/C11H13ClN2O4/c1-3-4-18-11-6-10(14(16)17)8(12)5-9(11)13-7(2)15/h5-6H,3-4H2,1-2H3,(H,13,15)
• InChIKey: FSXBTUPQDDIZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
• IUPAC Traditional name: N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
• Synonyms: N1-(5-chloro-4-nitro-2-propoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD00126500
• PubChem SID: 162070758
• PubChem CID: 2780656

CALCULATED PROPERTIES

• Acid pKa: 12.009839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.476644
• LogD (pH = 7.4): 2.476634
• Log P: 2.476644
• Molar Refractivity: 68.7863 cm^3
• Polarizability: 25.307814 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true