1,2-dinitro-4,5-dipropoxybenzene

• ChemBase ID: 120466
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OCCC)OCCC)[N+](=O)[O-]
• Canonical SMILES: CCCOc1cc([N+](=O)[O-])c(cc1OCCC)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O6/c1-3-5-19-11-7-9(13(15)16)10(14(17)18)8-12(11)20-6-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: UJDGWRRYNYHJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dinitro-4,5-dipropoxybenzene
• IUPAC Traditional name: 1,2-dinitro-4,5-dipropoxybenzene
• Synonyms: 1,2-dinitro-4,5-dipropoxybenzene

Database IDs

• PubChem SID: 162214819
• PubChem CID: 2771901

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2965324
• LogD (pH = 7.4): 3.2965324
• Log P: 3.2965324
• Molar Refractivity: 72.179 cm^3
• Polarizability: 26.612373 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true