N-(2-chloroacetyl)-3-nitrobenzamide

• ChemBase ID: 231808
• Molecular Formular: C9H7ClN2O4
• Molecular Mass: 242.61588
• Monoisotopic Mass: 242.00943439
• SMILES: [N+](=O)(c1cc(C(=O)NC(=O)CCl)ccc1)[O-]
• Canonical SMILES: ClCC(=O)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7ClN2O4/c10-5-8(13)11-9(14)6-2-1-3-7(4-6)12(15)16/h1-4H,5H2,(H,11,13,14)
• InChIKey: HDUQBMIFHWFGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(2-chloroacetyl)-3-nitrobenzamide
• Synonyms: N-(2-Chloro-acetyl)-3-nitro-benzamide

Database IDs

• MDL Number: MFCD03982047
• PubChem SID: 164287718
• PubChem CID: 2366698

CALCULATED PROPERTIES

• Acid pKa: 7.6233726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2677728
• LogD (pH = 7.4): 1.0705228
• Log P: 1.2898225
• Molar Refractivity: 56.7802 cm^3
• Polarizability: 20.832691 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%