8-(5-nitropyridin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 22084
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1(cnc(cc1)N1CCC2(CC1)OCCO2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C12H15N3O4/c16-15(17)10-1-2-11(13-9-10)14-5-3-12(4-6-14)18-7-8-19-12/h1-2,9H,3-8H2
• InChIKey: NMLMJCKWDMDLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-nitropyridin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(5-nitropyridin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 8-(5-Nitropyridin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane; 2-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine

Database IDs

• CAS Number: 877790-46-0
• MDL Number: MFCD05702090
• PubChem SID: 160985391
• PubChem CID: 4358558

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0616512
• LogD (pH = 7.4): 2.0618467
• Log P: 2.0618494
• Molar Refractivity: 67.8657 cm^3
• Polarizability: 25.361288 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false