4-(2,2-diethoxyethoxy)-1-methyl-2-nitrobenzene

• ChemBase ID: 81546
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: [N+](=O)(c1c(ccc(c1)OCC(OCC)OCC)C)[O-]
• Canonical SMILES: CCOC(COc1ccc(c(c1)[N+](=O)[O-])C)OCC
• InChI: InChI=1S/C13H19NO5/c1-4-17-13(18-5-2)9-19-11-7-6-10(3)12(8-11)14(15)16/h6-8,13H,4-5,9H2,1-3H3
• InChIKey: WHLMZNXWRBUHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-diethoxyethoxy)-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-(2,2-diethoxyethoxy)-1-methyl-2-nitrobenzene
• Synonyms: 4-(2,2-diethoxyethoxy)-1-methyl-2-nitrobenzene

Database IDs

• MDL Number: MFCD00239083
• PubChem SID: 162068665
• PubChem CID: 2777437

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.214523
• LogD (pH = 7.4): 3.214523
• Log P: 3.214523
• Molar Refractivity: 71.2089 cm^3
• Polarizability: 27.118462 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true