2-chloro-N-(4-methyl-3-nitrophenyl)acetamide

• ChemBase ID: 62480
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)ccc1C)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9ClN2O3/c1-6-2-3-7(11-9(13)5-10)4-8(6)12(14)15/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: VIFSOJSNZWHKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methyl-3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-3-nitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(4-methyl-3-nitro-phenyl)-acetamide

Database IDs

• MDL Number: MFCD00454957
• PubChem SID: 162028219
• PubChem CID: 246995

CALCULATED PROPERTIES

• Acid pKa: 13.192404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2017055
• LogD (pH = 7.4): 2.201705
• Log P: 2.2017055
• Molar Refractivity: 58.0401 cm^3
• Polarizability: 20.787369 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