1,1,4,4-tetramethyl-6-nitro-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 798424
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c1cc2c(cc1[N+](=O)[O-])C(CCC2(C)C)(C)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C14H19NO2/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3
• InChIKey: ZABFOFGWNHHHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4-tetramethyl-6-nitro-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1,1,4,4-tetramethyl-6-nitro-2,3-dihydronaphthalene
• Synonyms: 1,1,4,4-tetramethyl-6-nitro-1,2,3,4-tetrahydroNaphthalene

Database IDs

• CAS Number: 102121-55-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5396166
• LogD (pH = 7.4): 4.5396166
• Log P: 4.5396166
• Molar Refractivity: 67.9081 cm^3
• Polarizability: 26.025951 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%