2-chloro-N-(2,3-dimethyl-6-nitrophenyl)acetamide

• ChemBase ID: 239177
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1([N+](=O)[O-])c(c(c(cc1)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(ccc(c1C)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O3/c1-6-3-4-8(13(15)16)10(7(6)2)12-9(14)5-11/h3-4H,5H2,1-2H3,(H,12,14)
• InChIKey: IPBTWALANVJTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dimethyl-6-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dimethyl-6-nitrophenyl)acetamide
• Synonyms: 2-chloro-N-(2,3-dimethyl-6-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD06655205
• PubChem SID: 164295087
• PubChem CID: 4868350

CALCULATED PROPERTIES

• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.264935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7151263
• LogD (pH = 7.4): 2.7150707
• Log P: 2.715127
• Molar Refractivity: 63.0813 cm^3
• Polarizability: 22.536383 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%