1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

• ChemBase ID: 85643
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: [N+](=O)(c1c(c(cc(c1C)[N+](=O)[O-])C(C)(C)C)OC)[O-]
• Canonical SMILES: COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
• InChIKey: SUAUILGSCPYJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
• IUPAC Traditional name: 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
• Synonyms: 1-(tert-butyl)-2-methoxy-4-methyl-3,5-dinitrobenzene

Database IDs

• CAS Number: 83-66-9
• MDL Number: MFCD00024268
• PubChem SID: 162072759
• PubChem CID: 6753

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7540207
• LogD (pH = 7.4): 3.7540207
• Log P: 3.7540207
• Molar Refractivity: 68.8693 cm^3
• Polarizability: 25.732302 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%