3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine

C13H17N5O3 — CID 133420474

IUPAC3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCC(Nc1ccc2ncc([N+](=O)[O-])n2n1)C1CCOCC1
InChIInChI=1S/C13H17N5O3/c1-9(10-4-6-21-7-5-10)15-11-2-3-12-14-8-13(18(19)20)17(12)16-11/h2-3,8-10H,4-7H2,1H3,(H,15,16)
InChIKeyFLXDXWQFOSULIS-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.86
Rot. Bonds4

About 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine

3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 133420474) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID133420474
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCC(Nc1ccc2ncc([N+](=O)[O-])n2n1)C1CCOCC1
InChIInChI=1S/C13H17N5O3/c1-9(10-4-6-21-7-5-10)15-11-2-3-12-14-8-13(18(19)20)17(12)16-11/h2-3,8-10H,4-7H2,1H3,(H,15,16)
InChIKeyFLXDXWQFOSULIS-UHFFFAOYSA-N
XLogP1.86
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(3S)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]imidazo[1,2-b]pyridazin-6-amine
CID 171359659
N-(2-fluorooxan-3-yl)imidazo[1,2-b]pyridazin-6-amine
CID 126857087
3-nitro-N-[3-(trifluoromethyl)cyclohexyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433210
3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433497
3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133486938
N-(3-methyl-2-morpholin-4-ylbutyl)imidazo[1,2-b]pyridazin-6-amine
CID 71850432
N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 21455982
(3-Bromo-imidazo[1,2-b]pyridazin-6-yl)-(tetrahydropyran-4-yl)-amine
CID 25103082
N-(tetrahydro-2H-pyran-4-yl)-3-vinylimidazo[1,2-b]pyridazin-6-amine
CID 25103199
[6-(Butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid
CID 66604226
5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine
CID 67123641
trans-4-[(3-Nitroimidazo[1,2-b]pyridazin-6-yl)amino]cyclohexanol
CID 68491294

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine (CID 133420474) is 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine is CC(Nc1ccc2ncc([N+](=O)[O-])n2n1)C1CCOCC1.
What is the InChIKey of 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is FLXDXWQFOSULIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9(10-4-6-21-7-5-10)15-11-2-3-12-14-8-13(18(19)20)17(12)16-11/h2-3,8-10H,4-7H2,1H3,(H,15,16).
What are the key properties of 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 291.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133420474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).