6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde

C19H16N2O3 — CID 178114752

IUPAC6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde
SMILESCc1cn2nccc(Oc3ccc4c(C=O)c(C)oc4c3)c2c1C
InChIInChI=1S/C19H16N2O3/c1-11-9-21-19(12(11)2)17(6-7-20-21)24-14-4-5-15-16(10-22)13(3)23-18(15)8-14/h4-10H,1-3H3
InChIKeyKPMLGBYGTONKEU-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.61
Rot. Bonds3

About 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde

6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde (PubChem CID 178114752) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde
PubChem CID178114752
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde
SMILESCc1cn2nccc(Oc3ccc4c(C=O)c(C)oc4c3)c2c1C
InChIInChI=1S/C19H16N2O3/c1-11-9-21-19(12(11)2)17(6-7-20-21)24-14-4-5-15-16(10-22)13(3)23-18(15)8-14/h4-10H,1-3H3
InChIKeyKPMLGBYGTONKEU-UHFFFAOYSA-N
XLogP4.61
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,5-dimethyl-4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 178115018
6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde
CID 178114798
[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
CID 178114753
6-[6-(8-azabicyclo[3.2.1]octane-3-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114805
6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N-methylnaphthalene-1-carboxamide;1-methylpyrrolidine
CID 178115689
3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178115136
6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114893
N-cyclobutyl-6-[6-[(2R,3R)-3-hydroxy-2-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxynaphthalene-1-carboxamide
CID 178115558
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,1-dimethylindazole-3-carboxamide
CID 178115347
7-[(2-chloro-5-methyl-4-pyridinyl)oxy]-4-methylchromen-2-one
CID 83269220
7-[(3-amino-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 16782298

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde?
The IUPAC name of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde (CID 178114752) is 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde is Cc1cn2nccc(Oc3ccc4c(C=O)c(C)oc4c3)c2c1C.
What is the InChIKey of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde?
The InChIKey is KPMLGBYGTONKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-11-9-21-19(12(11)2)17(6-7-20-21)24-14-4-5-15-16(10-22)13(3)23-18(15)8-14/h4-10H,1-3H3.
What are the key properties of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde?
6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde has a molecular weight of 320.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 178114752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).