2-methoxy-5-methyl-1,3-dinitrobenzene

• ChemBase ID: 92765
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: O(c1c(cc(cc1[N+](=O)[O-])C)[N+](=O)[O-])C
• Canonical SMILES: COc1c(cc(cc1[N+](=O)[O-])C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O5/c1-5-3-6(9(11)12)8(15-2)7(4-5)10(13)14/h3-4H,1-2H3
• InChIKey: HVNUPXQONRHUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methyl-1,3-dinitrobenzene
• IUPAC Traditional name: 2-methoxy-5-methyl-1,3-dinitrobenzene
• Synonyms: 2,6-Dinitro-4-methylanisole

Database IDs

• CAS Number: 29455-11-6
• MDL Number: MFCD00192097
• PubChem SID: 162079463
• PubChem CID: 259649

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2089643
• LogD (pH = 7.4): 2.2089643
• Log P: 2.2089643
• Molar Refractivity: 52.2118 cm^3
• Polarizability: 18.538479 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant