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

• ChemBase ID: 253670
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1cc(c(NC(=O)CCCl)cc1)C)[O-]
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O3/c1-7-6-8(13(15)16)2-3-9(7)12-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: IBEFTICNLGVBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methyl-4-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-methyl-4-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(2-methyl-4-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD02965841
• PubChem SID: 164309580
• PubChem CID: 3619889

CALCULATED PROPERTIES

• Acid pKa: 13.44674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4387183
• LogD (pH = 7.4): 2.4387178
• Log P: 2.4387183
• Molar Refractivity: 62.7395 cm^3
• Polarizability: 22.603394 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%