9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane

C13H15FN2O4 — CID 133479098

IUPAC9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1c(F)cccc1N1CCOC2(CCOC2)C1
InChIInChI=1S/C13H15FN2O4/c14-10-2-1-3-11(12(10)16(17)18)15-5-7-20-13(8-15)4-6-19-9-13/h1-3H,4-9H2
InChIKeyVBARQCXXEIBAIM-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.73
Rot. Bonds2

About 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane

9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 133479098) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID133479098
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1c(F)cccc1N1CCOC2(CCOC2)C1
InChIInChI=1S/C13H15FN2O4/c14-10-2-1-3-11(12(10)16(17)18)15-5-7-20-13(8-15)4-6-19-9-13/h1-3H,4-9H2
InChIKeyVBARQCXXEIBAIM-UHFFFAOYSA-N
XLogP1.73
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.73
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 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane (CID 133479098) is 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane is O=[N+]([O-])c1c(F)cccc1N1CCOC2(CCOC2)C1.
What is the InChIKey of 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is VBARQCXXEIBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-10-2-1-3-11(12(10)16(17)18)15-5-7-20-13(8-15)4-6-19-9-13/h1-3H,4-9H2.
What are the key properties of 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane?
9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 282.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 133479098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).