1,2-dinitro-4,5-bis(propan-2-yloxy)benzene

• ChemBase ID: 120488
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC(C)C)OC(C)C)[N+](=O)[O-]
• Canonical SMILES: CC(Oc1cc([N+](=O)[O-])c(cc1OC(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C12H16N2O6/c1-7(2)19-11-5-9(13(15)16)10(14(17)18)6-12(11)20-8(3)4/h5-8H,1-4H3
• InChIKey: ZBBIUMBWEGITOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dinitro-4,5-bis(propan-2-yloxy)benzene
• IUPAC Traditional name: 1,2-diisopropoxy-4,5-dinitrobenzene
• Synonyms: 1,2-diisopropoxy-4,5-dinitrobenzene

Database IDs

• PubChem SID: 162214841
• PubChem CID: 2771909

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0846376
• LogD (pH = 7.4): 3.0846376
• Log P: 3.0846376
• Molar Refractivity: 71.9686 cm^3
• Polarizability: 26.612118 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true