2-chloro-N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 251495
• Molecular Formular: C9H7ClN2O5
• Molecular Mass: 258.61528
• Monoisotopic Mass: 258.00434901
• SMILES: c1([N+](=O)[O-])c(cc2c(c1)OCO2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7ClN2O5/c10-3-9(13)11-5-1-7-8(17-4-16-7)2-6(5)12(14)15/h1-2H,3-4H2,(H,11,13)
• InChIKey: TVJUOHOLSWOBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 2-chloro-N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12741084
• PubChem SID: 164307405
• PubChem CID: 43231109

CALCULATED PROPERTIES

• Acid pKa: 11.209658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3115169
• LogD (pH = 7.4): 1.3114537
• Log P: 1.3115176
• Molar Refractivity: 58.7658 cm^3
• Polarizability: 21.66638 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%