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

C17H24N2O5 — CID 24750399

IUPACditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCn1ncc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1=O
InChIInChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)12(15(22)24-17(4,5)6)8-11-9-13(20)19(7)18-10-11/h8-10H,1-7H3
InChIKeyPVGZBHOQASUWGN-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.85
Rot. Bonds3

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

ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24750399) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24750399
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCn1ncc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1=O
InChIInChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)12(15(22)24-17(4,5)6)8-11-9-13(20)19(7)18-10-11/h8-10H,1-7H3
InChIKeyPVGZBHOQASUWGN-UHFFFAOYSA-N
XLogP1.85
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.85
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 ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24750399) is ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is Cn1ncc(C=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1=O.
What is the InChIKey of ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is PVGZBHOQASUWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-16(2,3)23-14(21)12(15(22)24-17(4,5)6)8-11-9-13(20)19(7)18-10-11/h8-10H,1-7H3.
What are the key properties of ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 336.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24750399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).