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

• ChemBase ID: 252376
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1ccc(N(C(=O)CCl)C)cc1)[O-]
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3
• InChIKey: JAWLWNKATJAODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01026196
• PubChem SID: 164308286
• PubChem CID: 11436129

CALCULATED PROPERTIES

• Acid pKa: 16.80787
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5523503
• LogD (pH = 7.4): 1.5523503
• Log P: 1.5523503
• Molar Refractivity: 56.1148 cm^3
• Polarizability: 20.856325 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%