N-(2-nitro-4-propylphenyl)acetamide

• ChemBase ID: 74222
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: [N+](=O)(c1c(ccc(c1)CCC)NC(=O)C)[O-]
• Canonical SMILES: CCCc1ccc(c(c1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C11H14N2O3/c1-3-4-9-5-6-10(12-8(2)14)11(7-9)13(15)16/h5-7H,3-4H2,1-2H3,(H,12,14)
• InChIKey: SXFNOCQYZBBQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-nitro-4-propylphenyl)acetamide
• IUPAC Traditional name: N-(2-nitro-4-propylphenyl)acetamide
• Synonyms: 2-Nitro-4-propylacetanilide; N1-(2-nitro-4-propylphenyl)acetamide

Database IDs

• CAS Number: 99841-36-8
• MDL Number: MFCD00833400
• PubChem SID: 162039141
• PubChem CID: 2737083

CALCULATED PROPERTIES

• Acid pKa: 11.832858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.553499
• LogD (pH = 7.4): 2.553484
• Log P: 2.553499
• Molar Refractivity: 62.4889 cm^3
• Polarizability: 22.545155 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%