4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane

C14H17N5O4 — CID 133421191

IUPAC4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cnc2ccc(N3CCOC4(CCOCC4)C3)nn12
InChIInChI=1S/C14H17N5O4/c20-19(21)13-9-15-11-1-2-12(16-18(11)13)17-5-8-23-14(10-17)3-6-22-7-4-14/h1-2,9H,3-8,10H2
InChIKeyXTUVHCLFNUPYRO-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.02
Rot. Bonds2

About 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane

4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 133421191) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID133421191
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cnc2ccc(N3CCOC4(CCOCC4)C3)nn12
InChIInChI=1S/C14H17N5O4/c20-19(21)13-9-15-11-1-2-12(16-18(11)13)17-5-8-23-14(10-17)3-6-22-7-4-14/h1-2,9H,3-8,10H2
InChIKeyXTUVHCLFNUPYRO-UHFFFAOYSA-N
XLogP1.02
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

6-(5-azaspiro[2.5]octan-5-yl)-3-nitroimidazo[1,2-b]pyridazine
CID 133480952
7-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-4-oxa-7-azaspiro[2.5]octane
CID 169237104
4-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
CID 133378221
(2R)-1-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol
CID 133486323
9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479080
6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitroimidazo[1,2-b]pyridazine
CID 133432489
8-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-8-azaspiro[3.5]nonane
CID 138996341
3-nitro-6-(3-pyridin-4-yloxypyrrolidin-1-yl)imidazo[1,2-b]pyridazine
CID 133420016
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-nitroimidazo[1,2-b]pyridazine
CID 133420977
1-morpholin-4-yl-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propan-1-one
CID 133447554
3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420474
3-nitro-6-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 133421452

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane (CID 133421191) is 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is O=[N+]([O-])c1cnc2ccc(N3CCOC4(CCOCC4)C3)nn12.
What is the InChIKey of 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is XTUVHCLFNUPYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c20-19(21)13-9-15-11-1-2-12(16-18(11)13)17-5-8-23-14(10-17)3-6-22-7-4-14/h1-2,9H,3-8,10H2.
What are the key properties of 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane?
4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 319.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 133421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).