5,5,7,7-tetramethyl-4-nitro-1H,5H,6H,7H-cyclopenta[f]indazole

• ChemBase ID: 77850
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: [nH]1ncc2c(c3c(cc12)C(C)(C)CC3(C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c2cn[nH]c2cc2c1C(C)(C)CC2(C)C
• InChI: InChI=1S/C14H17N3O2/c1-13(2)7-14(3,4)11-9(13)5-10-8(6-15-16-10)12(11)17(18)19/h5-6H,7H2,1-4H3,(H,15,16)
• InChIKey: UTYQIVLMFOMOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,7,7-tetramethyl-4-nitro-1H,5H,6H,7H-cyclopenta[f]indazole
• IUPAC Traditional name: 5,5,7,7-tetramethyl-4-nitro-1H,6H-cyclopenta[f]indazole
• Synonyms: 4-Nitro-1,5,6,7-tetrahydro-5,5,7,7-tetramethylcyclopenta[f]indazole

Database IDs

• PubChem SID: 162104335
• PubChem CID: 45933805

CALCULATED PROPERTIES

• Acid pKa: 10.08774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4180956
• LogD (pH = 7.4): 3.417241
• Log P: 3.41811
• Molar Refractivity: 74.3264 cm^3
• Polarizability: 28.508726 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant