2-chloro-N-(2-methyl-6-nitrophenyl)acetamide

• ChemBase ID: 251143
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1c(NC(=O)CCl)c(ccc1)C)[O-]
• Canonical SMILES: ClCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c1-6-3-2-4-7(12(14)15)9(6)11-8(13)5-10/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: HHQVWQLHIHVNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-6-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-6-nitrophenyl)acetamide
• Synonyms: 2-chloro-N-(2-methyl-6-nitrophenyl)acetamide

Database IDs

• CAS Number: 78180-08-2
• MDL Number: MFCD06357898
• PubChem SID: 164307053
• PubChem CID: 4830921

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.267571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.201705
• LogD (pH = 7.4): 2.2016497
• Log P: 2.2017055
• Molar Refractivity: 58.0401 cm^3
• Polarizability: 20.788874 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%