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

C10H12N2O3 — CID 77102290

IUPAC2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncccc1=O)C(=O)O
InChIInChI=1S/C10H12N2O3/c1-2-8(10(14)15)5-7-12-9(13)4-3-6-11-12/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyHIPGOSCCNZYJSZ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.66
Rot. Bonds4

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

2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 77102290) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID77102290
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncccc1=O)C(=O)O
InChIInChI=1S/C10H12N2O3/c1-2-8(10(14)15)5-7-12-9(13)4-3-6-11-12/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyHIPGOSCCNZYJSZ-UHFFFAOYSA-N
XLogP0.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.66
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-(6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid (CID 77102290) is 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid is CCC(=CCn1ncccc1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is HIPGOSCCNZYJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-8(10(14)15)5-7-12-9(13)4-3-6-11-12/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).