N-[2-nitro-4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 36947
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1cc(c(cc1C(C)C)[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C11H14N2O3/c1-7(2)9-4-5-10(12-8(3)14)11(6-9)13(15)16/h4-7H,1-3H3,(H,12,14)
• InChIKey: WLAXUTSOKMCHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-nitro-4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-(4-isopropyl-2-nitrophenyl)acetamide
• Synonyms: N-(4-Isopropyl-2-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00094317
• PubChem SID: 161000254
• PubChem CID: 4200165

CALCULATED PROPERTIES

• Acid pKa: 11.82482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3959494
• LogD (pH = 7.4): 2.395934
• Log P: 2.3959496
• Molar Refractivity: 62.4365 cm^3
• Polarizability: 22.544529 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false