ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate

C10H12N2O4 — CID 170795799

IUPACethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-9(14)5-3-4-7-6-8(13)11-12-10(7)15/h3-4,6H,2,5H2,1H3,(H,11,13)(H,12,15)
InChIKeyZZDRRYRXBRZTSF-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.03
Rot. Bonds4

About ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate

ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate (PubChem CID 170795799) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
PubChem CID170795799
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-9(14)5-3-4-7-6-8(13)11-12-10(7)15/h3-4,6H,2,5H2,1H3,(H,11,13)(H,12,15)
InChIKeyZZDRRYRXBRZTSF-UHFFFAOYSA-N
XLogP0.03
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
The IUPAC name of ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate (CID 170795799) is ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate is CCOC(=O)CC=Cc1cc(=O)[nH][nH]c1=O.
What is the InChIKey of ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
The InChIKey is ZZDRRYRXBRZTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-16-9(14)5-3-4-7-6-8(13)11-12-10(7)15/h3-4,6H,2,5H2,1H3,(H,11,13)(H,12,15).
What are the key properties of ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate has a molecular weight of 224.22 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate is sourced from PubChem (CID 170795799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).