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

• ChemBase ID: 108163
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: Cc1c(C)c(c(C)c(c1C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O4/c1-5-6(2)9(11(13)14)8(4)10(7(5)3)12(15)16/h1-4H3
• InChIKey: NYUTYKUIBRNYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4674-22-0
• PubChem SID: 162094359
• PubChem CID: 233399

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: 21.212446 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206299

MP Biomedicals Rare Chemical collection