1-chloro-5-ethoxy-4-nitro-2-propoxybenzene

• ChemBase ID: 83642
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: [N+](=O)(c1c(cc(c(c1)OCCC)Cl)OCC)[O-]
• Canonical SMILES: CCCOc1cc([N+](=O)[O-])c(cc1Cl)OCC
• InChI: InChI=1S/C11H14ClNO4/c1-3-5-17-10-7-9(13(14)15)11(16-4-2)6-8(10)12/h6-7H,3-5H2,1-2H3
• InChIKey: CUEHWGDESBLWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-ethoxy-4-nitro-2-propoxybenzene
• IUPAC Traditional name: 1-chloro-5-ethoxy-4-nitro-2-propoxybenzene
• Synonyms: 1-chloro-5-ethoxy-4-nitro-2-propoxybenzene

Database IDs

• MDL Number: MFCD00126501
• PubChem SID: 162070759
• PubChem CID: 2780658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4380705
• LogD (pH = 7.4): 3.4380705
• Log P: 3.4380705
• Molar Refractivity: 65.1351 cm^3
• Polarizability: 24.743141 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true