2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid

C11H14N2O3 — CID 106548414

IUPAC2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(C)cc1=O)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-3-9(11(15)16)4-5-13-10(14)6-8(2)7-12-13/h4,6-7H,3,5H2,1-2H3,(H,15,16)
InChIKeyKUSSMZKXRVUSFZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.97
Rot. Bonds4

About 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid

2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 106548414) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID106548414
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(C)cc1=O)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-3-9(11(15)16)4-5-13-10(14)6-8(2)7-12-13/h4,6-7H,3,5H2,1-2H3,(H,15,16)
InChIKeyKUSSMZKXRVUSFZ-UHFFFAOYSA-N
XLogP0.97
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 106548414) is 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is CCC(=CCn1ncc(C)cc1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is KUSSMZKXRVUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-9(11(15)16)4-5-13-10(14)6-8(2)7-12-13/h4,6-7H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 106548414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).