ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate

C16H14N4O4 — CID 154659110

IUPACethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2nc(-c3ccc([N+](=O)[O-])cc3)ccc2n1
InChIInChI=1S/C16H14N4O4/c1-2-24-16(21)9-12-10-19-15(17-12)8-7-14(18-19)11-3-5-13(6-4-11)20(22)23/h3-8,10H,2,9H2,1H3
InChIKeyIDLKGEBEDZZVBA-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate

ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate (PubChem CID 154659110) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
PubChem CID154659110
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Nameethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2nc(-c3ccc([N+](=O)[O-])cc3)ccc2n1
InChIInChI=1S/C16H14N4O4/c1-2-24-16(21)9-12-10-19-15(17-12)8-7-14(18-19)11-3-5-13(6-4-11)20(22)23/h3-8,10H,2,9H2,1H3
InChIKeyIDLKGEBEDZZVBA-UHFFFAOYSA-N
XLogP2.41
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
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

ethyl 2-[6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
CID 154659111
ethyl 2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
CID 154659114
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
ethyl 2-[6-[[3-(2-hydroxyethyl)cyclobutyl]amino]imidazo[1,2-b]pyridazin-2-yl]acetate
CID 166306790
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl (6-nitroimidazo[1,2-a]pyridin-2-yl) carbonate
CID 118051650
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-[2-[[(2R)-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1313392
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
CID 133096630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate (CID 154659110) is ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate is CCOC(=O)Cc1cn2nc(-c3ccc([N+](=O)[O-])cc3)ccc2n1.
What is the InChIKey of ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate?
The InChIKey is IDLKGEBEDZZVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-24-16(21)9-12-10-19-15(17-12)8-7-14(18-19)11-3-5-13(6-4-11)20(22)23/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate?
ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate has a molecular weight of 326.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate is sourced from PubChem (CID 154659110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).