2-tert-butyl-4-methyl-3,5-dinitro-1-(propan-2-yl)benzene

• ChemBase ID: 108794
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: CC(C)c1c(c(c(C)c(c1)[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: CC(c1cc([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C)C
• InChI: InChI=1S/C14H20N2O4/c1-8(2)10-7-11(15(17)18)9(3)13(16(19)20)12(10)14(4,5)6/h7-8H,1-6H3
• InChIKey: BMMRJSDWXNGOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-methyl-3,5-dinitro-1-(propan-2-yl)benzene
• IUPAC Traditional name: 2-tert-butyl-1-isopropyl-4-methyl-3,5-dinitrobenzene
• Synonyms: 2,6-DINITRO-3-tert-BUTYL-4-ISOPROPYLTOLUENE

Database IDs

• PubChem SID: 162106193
• PubChem CID: 19884374

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.156701
• LogD (pH = 7.4): 5.156701
• Log P: 5.156701
• Molar Refractivity: 78.6053 cm^3
• Polarizability: 28.5889 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208736

MP Biomedicals Rare Chemical collection