8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

C13H14F2N2O4 — CID 58031978

IUPAC8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(F)c(N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C13H14F2N2O4/c14-10-7-9(17(18)19)8-11(15)12(10)16-3-1-13(2-4-16)20-5-6-21-13/h7-8H,1-6H2
InChIKeyJBEUGASPNCRTSZ-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.22
Rot. Bonds2

About 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 58031978) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID58031978
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(F)c(N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C13H14F2N2O4/c14-10-7-9(17(18)19)8-11(15)12(10)16-3-1-13(2-4-16)20-5-6-21-13/h7-8H,1-6H2
InChIKeyJBEUGASPNCRTSZ-UHFFFAOYSA-N
XLogP2.22
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 58031978) is 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1cc(F)c(N2CCC3(CC2)OCCO3)c(F)c1.
What is the InChIKey of 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is JBEUGASPNCRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-10-7-9(17(18)19)8-11(15)12(10)16-3-1-13(2-4-16)20-5-6-21-13/h7-8H,1-6H2.
What are the key properties of 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 300.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-4-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 58031978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).