10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane

C14H14F2N2O4 — CID 59234853

IUPAC10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane
SMILESO=[N+]([O-])c1cc(F)c(N2CC3(CC3)C3(C2)OCCO3)c(F)c1
InChIInChI=1S/C14H14F2N2O4/c15-10-5-9(18(19)20)6-11(16)12(10)17-7-13(1-2-13)14(8-17)21-3-4-22-14/h5-6H,1-4,7-8H2
InChIKeyYQBXKVKUIHJLTC-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.22
Rot. Bonds2

About 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane

10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane (PubChem CID 59234853) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane.

Molecular Properties

Compound Name10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane
PubChem CID59234853
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane
SMILESO=[N+]([O-])c1cc(F)c(N2CC3(CC3)C3(C2)OCCO3)c(F)c1
InChIInChI=1S/C14H14F2N2O4/c15-10-5-9(18(19)20)6-11(16)12(10)17-7-13(1-2-13)14(8-17)21-3-4-22-14/h5-6H,1-4,7-8H2
InChIKeyYQBXKVKUIHJLTC-UHFFFAOYSA-N
XLogP2.22
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
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 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane?
The IUPAC name of 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane (CID 59234853) is 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane.
What is the SMILES notation for 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane?
The canonical SMILES for 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane is O=[N+]([O-])c1cc(F)c(N2CC3(CC3)C3(C2)OCCO3)c(F)c1.
What is the InChIKey of 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane?
The InChIKey is YQBXKVKUIHJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c15-10-5-9(18(19)20)6-11(16)12(10)17-7-13(1-2-13)14(8-17)21-3-4-22-14/h5-6H,1-4,7-8H2.
What are the key properties of 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane?
10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane has a molecular weight of 312.27 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 10-(2,6-difluoro-4-nitrophenyl)-5,8-dioxa-10-azadispiro[2.0.44.33]undecane is sourced from PubChem (CID 59234853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).