methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate

C13H19N3O3 — CID 104920875

IUPACmethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate
SMILESCCC(=CCn1ncc(N(C)C)cc1=O)C(=O)OC
InChIInChI=1S/C13H19N3O3/c1-5-10(13(18)19-4)6-7-16-12(17)8-11(9-14-16)15(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyHGIGSMQDFAJQOL-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.82
Rot. Bonds5

About methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate

methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate (PubChem CID 104920875) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate
PubChem CID104920875
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate
SMILESCCC(=CCn1ncc(N(C)C)cc1=O)C(=O)OC
InChIInChI=1S/C13H19N3O3/c1-5-10(13(18)19-4)6-7-16-12(17)8-11(9-14-16)15(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyHGIGSMQDFAJQOL-UHFFFAOYSA-N
XLogP0.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate (CID 104920875) is methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate is CCC(=CCn1ncc(N(C)C)cc1=O)C(=O)OC.
What is the InChIKey of methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate?
The InChIKey is HGIGSMQDFAJQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-5-10(13(18)19-4)6-7-16-12(17)8-11(9-14-16)15(2)3/h6,8-9H,5,7H2,1-4H3.
What are the key properties of methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate?
methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate is sourced from PubChem (CID 104920875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).