6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile

C15H13N3O3 — CID 4227947

IUPAC6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccc(-n2nc(C(C)=O)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C15H13N3O3/c1-9-13(8-16)15(20)18(17-14(9)10(2)19)11-4-6-12(21-3)7-5-11/h4-7H,1-3H3
InChIKeyFNEDSVJSXWVTOI-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.62
Rot. Bonds3

About 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile

6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile (PubChem CID 4227947) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
PubChem CID4227947
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccc(-n2nc(C(C)=O)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C15H13N3O3/c1-9-13(8-16)15(20)18(17-14(9)10(2)19)11-4-6-12(21-3)7-5-11/h4-7H,1-3H3
InChIKeyFNEDSVJSXWVTOI-UHFFFAOYSA-N
XLogP1.62
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile (CID 4227947) is 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile is COc1ccc(-n2nc(C(C)=O)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is FNEDSVJSXWVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-13(8-16)15(20)18(17-14(9)10(2)19)11-4-6-12(21-3)7-5-11/h4-7H,1-3H3.
What are the key properties of 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 283.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(4-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 4227947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).