7'-nitro-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]

• ChemBase ID: 795975
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C12(CCCCC1)CCc1c(cc(cc1)[N+](=O)[O-])N2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NC1(CC2)CCCCC1
• InChI: InChI=1S/C14H18N2O2/c17-16(18)12-5-4-11-6-9-14(15-13(11)10-12)7-2-1-3-8-14/h4-5,10,15H,1-3,6-9H2
• InChIKey: ULWHAJJUXTVIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-nitro-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]
• IUPAC Traditional name: 7'-nitro-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]
• Synonyms: 7'-nitro-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]

Database IDs

• CAS Number: 201654-52-6

CALCULATED PROPERTIES

• Acid pKa: 17.995579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5919363
• LogD (pH = 7.4): 3.5934849
• Log P: 3.5935047
• Molar Refractivity: 71.3867 cm^3
• Polarizability: 26.523756 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%