3-chloro-2,2-dimethyl-N-(3-nitrophenyl)propanamide

• ChemBase ID: 40043
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: C(=O)(C(CCl)(C)C)Nc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: ClCC(C(=O)Nc1cccc(c1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C11H13ClN2O3/c1-11(2,7-12)10(15)13-8-4-3-5-9(6-8)14(16)17/h3-6H,7H2,1-2H3,(H,13,15)
• InChIKey: XSQUKRYVPYMVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethyl-N-(3-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-2,2-dimethyl-N-(3-nitrophenyl)propanamide
• Synonyms: 3-Chloro-2,2-dimethyl-N-(3-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD00793375
• PubChem SID: 162044806
• PubChem CID: 2767525

CALCULATED PROPERTIES

• Acid pKa: 13.236668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0242975
• LogD (pH = 7.4): 3.024297
• Log P: 3.0242975
• Molar Refractivity: 66.7738 cm^3
• Polarizability: 24.498156 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%