1,2,3,4-tetramethyl-5,6-dinitrobenzene

• ChemBase ID: 80975
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1c(c(c(c(c1C)C)C)C)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1c([N+](=O)[O-])c(C)c(c(c1C)C)C
• InChI: InChI=1S/C10H12N2O4/c1-5-6(2)8(4)10(12(15)16)9(7(5)3)11(13)14/h1-4H3
• InChIKey: OVFWWDRGWIAOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetramethyl-5,6-dinitrobenzene
• IUPAC Traditional name: 1,2,3,4-tetramethyl-5,6-dinitrobenzene
• Synonyms: 1,2,3,4-tetramethyl-5,6-dinitrobenzene

Database IDs

• CAS Number: 18801-63-3
• MDL Number: MFCD00052671
• PubChem SID: 162068094
• PubChem CID: 300042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9068997
• LogD (pH = 7.4): 3.9068997
• Log P: 3.9068997
• Molar Refractivity: 60.8722 cm^3
• Polarizability: 21.213913 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true