(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid

C13H19N3O4 — CID 114393969

IUPAC(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
SMILESCOCCN(C)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1
InChIInChI=1S/C13H19N3O4/c1-10(13(18)19)4-5-16-12(17)8-11(9-14-16)15(2)6-7-20-3/h4,8-9H,5-7H2,1-3H3,(H,18,19)/b10-4-
InChIKeyJMDMPFCXWNHRCC-WMZJFQQLSA-N
MW281.31 g/mol
LogP0.36
Rot. Bonds7

About (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid

(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid (PubChem CID 114393969) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
PubChem CID114393969
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
SMILESCOCCN(C)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1
InChIInChI=1S/C13H19N3O4/c1-10(13(18)19)4-5-16-12(17)8-11(9-14-16)15(2)6-7-20-3/h4,8-9H,5-7H2,1-3H3,(H,18,19)/b10-4-
InChIKeyJMDMPFCXWNHRCC-WMZJFQQLSA-N
XLogP0.36
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.36
H-Bond Donors ≤ 51
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 (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid (CID 114393969) is (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid is COCCN(C)c1cnn(C/C=C(/C)C(=O)O)c(=O)c1.
What is the InChIKey of (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is JMDMPFCXWNHRCC-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-10(13(18)19)4-5-16-12(17)8-11(9-14-16)15(2)6-7-20-3/h4,8-9H,5-7H2,1-3H3,(H,18,19)/b10-4-.
What are the key properties of (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid?
(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 114393969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).