8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

C13H16N2O4 — CID 22220290

IUPAC8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H16N2O4/c16-15(17)12-4-2-1-3-11(12)14-7-5-13(6-8-14)18-9-10-19-13/h1-4H,5-10H2
InChIKeyGAPAGEMRGDMNGC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.94
Rot. Bonds2

About 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 22220290) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID22220290
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H16N2O4/c16-15(17)12-4-2-1-3-11(12)14-7-5-13(6-8-14)18-9-10-19-13/h1-4H,5-10H2
InChIKeyGAPAGEMRGDMNGC-UHFFFAOYSA-N
XLogP1.94
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 22220290) is 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1ccccc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is GAPAGEMRGDMNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-15(17)12-4-2-1-3-11(12)14-7-5-13(6-8-14)18-9-10-19-13/h1-4H,5-10H2.
What are the key properties of 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 264.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 22220290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).