2-(3-nitrophenyl)-2-azaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 263275
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: N1(C(=O)CC2(C1=O)CCCC2)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CC2(C(=O)N1c1cccc(c1)[N+](=O)[O-])CCCC2
• InChI: InChI=1S/C14H14N2O4/c17-12-9-14(6-1-2-7-14)13(18)15(12)10-4-3-5-11(8-10)16(19)20/h3-5,8H,1-2,6-7,9H2
• InChIKey: KLNLVLSTOFPEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-2-azaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 2-(3-nitrophenyl)-2-azaspiro[4.4]nonane-1,3-dione
• Synonyms: 2-(3-nitrophenyl)-2-azaspiro[4.4]nonane-1,3-dione

Database IDs

• MDL Number: MFCD13196028
• PubChem SID: 164319185
• PubChem CID: 324561

CALCULATED PROPERTIES

• Acid pKa: 16.550173
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.352559
• LogD (pH = 7.4): 2.352559
• Log P: 2.352559
• Molar Refractivity: 70.7557 cm^3
• Polarizability: 26.797112 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%