2-methyl-2-(3-nitrophenyl)propanamide

• ChemBase ID: 292298
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CC(C)(C(=O)N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C(c1cccc(c1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H12N2O3/c1-10(2,9(11)13)7-4-3-5-8(6-7)12(14)15/h3-6H,1-2H3,(H2,11,13)
• InChIKey: KUNWLVWLBVXLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-nitrophenyl)propanamide
• IUPAC Traditional name: 2-methyl-2-(3-nitrophenyl)propanamide
• Synonyms: 2-Methyl-2-(3-nitrophenyl)propanamide

Database IDs

• CAS Number: 103151-23-1
• PubChem SID: 180677829
• PubChem CID: 67105968

CALCULATED PROPERTIES

• Acid pKa: 15.325926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8430363
• LogD (pH = 7.4): 1.8430363
• Log P: 1.8430363
• Molar Refractivity: 54.5838 cm^3
• Polarizability: 20.794674 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%