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

• ChemBase ID: 27020
• Molecular Formular: C9H8Cl2N2O3
• Molecular Mass: 263.07742
• Monoisotopic Mass: 261.99119749
• SMILES: [N+](=O)(c1cc(NC(=O)C(Cl)C)ccc1Cl)[O-]
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H8Cl2N2O3/c1-5(10)9(14)12-6-2-3-7(11)8(4-6)13(15)16/h2-5H,1H3,(H,12,14)
• InChIKey: FOPBVFOFCVMMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971923
• PubChem SID: 160990327
• PubChem CID: 25218959

CALCULATED PROPERTIES

• Acid pKa: 12.836316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.861093
• LogD (pH = 7.4): 2.8610916
• Log P: 2.861093
• Molar Refractivity: 62.2976 cm^3
• Polarizability: 22.849686 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false