(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid

C14H19N3O4 — CID 114394128

IUPAC(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC1(C)CN(c2cnn(C/C=C/C(=O)O)c(=O)c2)CCO1
InChIInChI=1S/C14H19N3O4/c1-14(2)10-16(6-7-21-14)11-8-12(18)17(15-9-11)5-3-4-13(19)20/h3-4,8-9H,5-7,10H2,1-2H3,(H,19,20)/b4-3+
InChIKeyNVLIUOFZEVMAAH-ONEGZZNKSA-N
MW293.32 g/mol
LogP0.50
Rot. Bonds4

About (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid

(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 114394128) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID114394128
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC1(C)CN(c2cnn(C/C=C/C(=O)O)c(=O)c2)CCO1
InChIInChI=1S/C14H19N3O4/c1-14(2)10-16(6-7-21-14)11-8-12(18)17(15-9-11)5-3-4-13(19)20/h3-4,8-9H,5-7,10H2,1-2H3,(H,19,20)/b4-3+
InChIKeyNVLIUOFZEVMAAH-ONEGZZNKSA-N
XLogP0.50
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.50
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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Related Compounds

3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394127
2-(3-aminopropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 114393782
2-(2-cyclopropyl-2-oxoethyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 114396293
2-[2-(aminomethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103073097
5-(2,2-dimethylmorpholin-4-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399199
3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide
CID 114395846
2-(2-amino-3-methoxypropyl)-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 107506459
ethyl (E)-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoate
CID 114393889
2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]propanehydrazide
CID 114398639
ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
CID 114393911
2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
CID 114396109
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid (CID 114394128) is (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid is CC1(C)CN(c2cnn(C/C=C/C(=O)O)c(=O)c2)CCO1.
What is the InChIKey of (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is NVLIUOFZEVMAAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2)10-16(6-7-21-14)11-8-12(18)17(15-9-11)5-3-4-13(19)20/h3-4,8-9H,5-7,10H2,1-2H3,(H,19,20)/b4-3+.
What are the key properties of (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
(E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 114394128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).