9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane

C14H16ClF2N3O3 — CID 156565872

IUPAC9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cnc(N2CCC3(CC2)CCC(F)(F)CO3)c(Cl)c1
InChIInChI=1S/C14H16ClF2N3O3/c15-11-7-10(20(21)22)8-18-12(11)19-5-3-13(4-6-19)1-2-14(16,17)9-23-13/h7-8H,1-6,9H2
InChIKeyDCUYVQYWXYHHEK-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.43
Rot. Bonds2

About 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane

9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 156565872) has the molecular formula C14H16ClF2N3O3 and a molecular weight of 347.75 g/mol. Its IUPAC name is 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane
PubChem CID156565872
Molecular FormulaC14H16ClF2N3O3
Molecular Weight347.75 g/mol
Exact Mass347.08
IUPAC Name9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cnc(N2CCC3(CC2)CCC(F)(F)CO3)c(Cl)c1
InChIInChI=1S/C14H16ClF2N3O3/c15-11-7-10(20(21)22)8-18-12(11)19-5-3-13(4-6-19)1-2-14(16,17)9-23-13/h7-8H,1-6,9H2
InChIKeyDCUYVQYWXYHHEK-UHFFFAOYSA-N
XLogP3.43
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.43
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-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane (CID 156565872) is 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane is O=[N+]([O-])c1cnc(N2CCC3(CC2)CCC(F)(F)CO3)c(Cl)c1.
What is the InChIKey of 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is DCUYVQYWXYHHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O3/c15-11-7-10(20(21)22)8-18-12(11)19-5-3-13(4-6-19)1-2-14(16,17)9-23-13/h7-8H,1-6,9H2.
What are the key properties of 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane?
9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 347.75 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 156565872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).