1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

• ChemBase ID: 85641
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [N+](=O)(c1c(c(c(c(c1C(C)(C)C)[N+](=O)[O-])C)C)C)[O-]
• Canonical SMILES: Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
• InChIKey: MINYPECWDZURGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
• IUPAC Traditional name: musk tibetine
• Synonyms: 4,6-DINITRO-5-tert-BUTYLHEMIMELLITENE; 1-(tert-butyl)-3,4,5-trimethyl-2,6-dinitrobenzene

Database IDs

• CAS Number: 145-39-1
• MDL Number: MFCD00024266
• PubChem SID: 162072757
• PubChem CID: 67350

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9385347
• LogD (pH = 7.4): 4.9385347
• Log P: 4.9385347
• Molar Refractivity: 74.4969 cm^3
• Polarizability: 26.687836 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true