3-chloro-N-(2-methyl-3-nitrophenyl)propanamide

• ChemBase ID: 253676
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1c(c(NC(=O)CCCl)ccc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)NC(=O)CCCl
• InChI: InChI=1S/C10H11ClN2O3/c1-7-8(12-10(14)5-6-11)3-2-4-9(7)13(15)16/h2-4H,5-6H2,1H3,(H,12,14)
• InChIKey: JBXFXIYQGXSQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methyl-3-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-methyl-3-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(2-methyl-3-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD11099381
• PubChem SID: 164309586
• PubChem CID: 39869391

CALCULATED PROPERTIES

• Acid pKa: 13.648462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4387183
• LogD (pH = 7.4): 2.438718
• Log P: 2.4387183
• Molar Refractivity: 62.7395 cm^3
• Polarizability: 22.605198 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%