dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate

C15H20N2O5 — CID 24749930

IUPACdipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCC(C)OC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC(C)C
InChIInChI=1S/C15H20N2O5/c1-9(2)21-14(19)12(15(20)22-10(3)4)6-11-7-13(18)17(5)16-8-11/h6-10H,1-5H3
InChIKeyYIJAWASMUKGDFL-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.07
Rot. Bonds5

About dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate

dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24749930) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24749930
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namedipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCC(C)OC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC(C)C
InChIInChI=1S/C15H20N2O5/c1-9(2)21-14(19)12(15(20)22-10(3)4)6-11-7-13(18)17(5)16-8-11/h6-10H,1-5H3
InChIKeyYIJAWASMUKGDFL-UHFFFAOYSA-N
XLogP1.07
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24749930) is dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is CC(C)OC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is YIJAWASMUKGDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)21-14(19)12(15(20)22-10(3)4)6-11-7-13(18)17(5)16-8-11/h6-10H,1-5H3.
What are the key properties of dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24749930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).