methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate

C13H19N3O3 — CID 114394008

IUPACmethyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
SMILESCCN(C)c1cnn(C/C=C(/C)C(=O)OC)c(=O)c1
InChIInChI=1S/C13H19N3O3/c1-5-15(3)11-8-12(17)16(14-9-11)7-6-10(2)13(18)19-4/h6,8-9H,5,7H2,1-4H3/b10-6-
InChIKeyRWYZRWUEYYWHGT-POHAHGRESA-N
MW265.31 g/mol
LogP0.82
Rot. Bonds5

About methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate

methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate (PubChem CID 114394008) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
PubChem CID114394008
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
SMILESCCN(C)c1cnn(C/C=C(/C)C(=O)OC)c(=O)c1
InChIInChI=1S/C13H19N3O3/c1-5-15(3)11-8-12(17)16(14-9-11)7-6-10(2)13(18)19-4/h6,8-9H,5,7H2,1-4H3/b10-6-
InChIKeyRWYZRWUEYYWHGT-POHAHGRESA-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 (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate (CID 114394008) is methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate is CCN(C)c1cnn(C/C=C(/C)C(=O)OC)c(=O)c1.
What is the InChIKey of methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
The InChIKey is RWYZRWUEYYWHGT-POHAHGRESA-N. The full InChI is InChI=1S/C13H19N3O3/c1-5-15(3)11-8-12(17)16(14-9-11)7-6-10(2)13(18)19-4/h6,8-9H,5,7H2,1-4H3/b10-6-.
What are the key properties of methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-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 (Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 114394008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).