8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one

C16H13N3O3 — CID 19700773

IUPAC8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one
SMILESCCn1nc(-c2ccc3c(c2)OCO3)c2ncccc2c1=O
InChIInChI=1S/C16H13N3O3/c1-2-19-16(20)11-4-3-7-17-15(11)14(18-19)10-5-6-12-13(8-10)22-9-21-12/h3-8H,2,9H2,1H3
InChIKeyIMODFSDEWKZQCJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.21
Rot. Bonds2

About 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one

8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one (PubChem CID 19700773) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one
PubChem CID19700773
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one
SMILESCCn1nc(-c2ccc3c(c2)OCO3)c2ncccc2c1=O
InChIInChI=1S/C16H13N3O3/c1-2-19-16(20)11-4-3-7-17-15(11)14(18-19)10-5-6-12-13(8-10)22-9-21-12/h3-8H,2,9H2,1H3
InChIKeyIMODFSDEWKZQCJ-UHFFFAOYSA-N
XLogP2.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 19700747
methyl 3-(6-ethyl-5-oxopyrido[2,3-d]pyridazin-8-yl)benzoate
CID 19700821
2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
CID 44721584
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
2-[3-(1,3-benzodioxol-5-yl)indazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide
CID 46983709
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline
CID 71482313
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82360731
6-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethyl)pyridazin-3-one
CID 7663925
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one (CID 19700773) is 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one is CCn1nc(-c2ccc3c(c2)OCO3)c2ncccc2c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one?
The InChIKey is IMODFSDEWKZQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-2-19-16(20)11-4-3-7-17-15(11)14(18-19)10-5-6-12-13(8-10)22-9-21-12/h3-8H,2,9H2,1H3.
What are the key properties of 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one?
8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one has a molecular weight of 295.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 19700773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).