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

• ChemBase ID: 253666
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1cc(NC(=O)CCCl)ccc1)[O-]
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c10-5-4-9(13)11-7-2-1-3-8(6-7)12(14)15/h1-3,6H,4-5H2,(H,11,13)
• InChIKey: NXXXXEHIXFYXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01213675
• PubChem SID: 164309576
• PubChem CID: 3465236

CALCULATED PROPERTIES

• Acid pKa: 13.504149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9252969
• LogD (pH = 7.4): 1.9252965
• Log P: 1.9252969
• Molar Refractivity: 57.6983 cm^3
• Polarizability: 20.854845 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%