2-chloro-N-(8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

• ChemBase ID: 252355
• Molecular Formular: C11H11ClN2O5
• Molecular Mass: 286.66844
• Monoisotopic Mass: 286.03564914
• SMILES: c1([N+](=O)[O-])c(cc2c(c1)OCCCO2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2OCCCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H11ClN2O5/c12-6-11(15)13-7-4-9-10(5-8(7)14(16)17)19-3-1-2-18-9/h4-5H,1-3,6H2,(H,13,15)
• InChIKey: AHQUPQHCXNDTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• Synonyms: 2-chloro-N-(8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

Database IDs

• MDL Number: MFCD09802022
• PubChem SID: 164308265
• PubChem CID: 25323350

CALCULATED PROPERTIES

• Polarizability: 25.281923 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.237213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2613757
• LogD (pH = 7.4): 1.2613164
• Log P: 1.2613765
• Molar Refractivity: 68.8217 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%