N-(4-tert-butyl-2-nitrophenyl)-2-chloroacetamide

• ChemBase ID: 84325
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: [N+](=O)(c1c(ccc(c1)C(C)(C)C)NC(=O)CCl)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C12H15ClN2O3/c1-12(2,3)8-4-5-9(14-11(16)7-13)10(6-8)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
• InChIKey: NNHZALTZEADMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-2-nitrophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-tert-butyl-2-nitrophenyl)-2-chloroacetamide
• Synonyms: N-[4-(tert-butyl)-2-nitrophenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD02180543
• PubChem SID: 162071441
• PubChem CID: 2781889

CALCULATED PROPERTIES

• Acid pKa: 11.316011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2333398
• LogD (pH = 7.4): 3.2332904
• Log P: 3.2333405
• Molar Refractivity: 71.6648 cm^3
• Polarizability: 26.253149 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true