N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide

C22H17N5O6 — CID 10789574

IUPACN-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide
SMILESCOc1ccc2nc(-c3ccc4c(c3)OCO4)c(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C22H17N5O6/c1-31-20-9-8-19-24-21(14-4-7-17-18(10-14)33-12-32-17)16(26(19)25-20)11-23-22(28)13-2-5-15(6-3-13)27(29)30/h2-10H,11-12H2,1H3,(H,23,28)
InChIKeyVQWKIPPJMMPXCU-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.97
Rot. Bonds6

About N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide

N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide (PubChem CID 10789574) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide
PubChem CID10789574
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide
SMILESCOc1ccc2nc(-c3ccc4c(c3)OCO4)c(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C22H17N5O6/c1-31-20-9-8-19-24-21(14-4-7-17-18(10-14)33-12-32-17)16(26(19)25-20)11-23-22(28)13-2-5-15(6-3-13)27(29)30/h2-10H,11-12H2,1H3,(H,23,28)
InChIKeyVQWKIPPJMMPXCU-UHFFFAOYSA-N
XLogP2.97
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-[[2-(1,3-benzodioxol-5-yl)-6-methylsulfanylimidazo[1,2-b]pyridazin-3-yl]methyl]-2-fluorobenzamide
CID 10026023
1-[[2-(4-bromophenyl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-3-ethylurea
CID 24753980
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 91893445
N-[[6-chloro-2-(4-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyridine-4-carboxamide
CID 24753236
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53021089
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methoxyphenyl)-6-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]propanamide
CID 83277079

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide (CID 10789574) is N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide is COc1ccc2nc(-c3ccc4c(c3)OCO4)c(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2n1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide?
The InChIKey is VQWKIPPJMMPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6/c1-31-20-9-8-19-24-21(14-4-7-17-18(10-14)33-12-32-17)16(26(19)25-20)11-23-22(28)13-2-5-15(6-3-13)27(29)30/h2-10H,11-12H2,1H3,(H,23,28).
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide?
N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 447.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-6-methoxyimidazo[1,2-b]pyridazin-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 10789574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).