6,7-dimethyl-1-nitronaphthalene

• ChemBase ID: 811832
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])cc(c(c2)C)C
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cc(C)c(c2)C
• InChI: InChI=1S/C12H11NO2/c1-8-6-10-4-3-5-12(13(14)15)11(10)7-9(8)2/h3-7H,1-2H3
• InChIKey: MMSHZTSNVZLZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-1-nitronaphthalene
• IUPAC Traditional name: 6,7-dimethyl-1-nitronaphthalene
• Synonyms: 2,3-DIMETHYL-5-NITRONAPHTHALENE

Database IDs

• CAS Number: 24055-47-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9295495
• LogD (pH = 7.4): 3.9295495
• Log P: 3.9295495
• Molar Refractivity: 58.9111 cm^3
• Polarizability: 23.236586 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%