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

C9H10N2O4 — CID 170500555

IUPACmethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-15-8(13)4-2-3-6-5-7(12)10-11-9(6)14/h2-3,5H,4H2,1H3,(H,10,12)(H,11,14)
InChIKeyJTLQQYHIKJTZON-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.36
Rot. Bonds3

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

methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate (PubChem CID 170500555) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
PubChem CID170500555
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-15-8(13)4-2-3-6-5-7(12)10-11-9(6)14/h2-3,5H,4H2,1H3,(H,10,12)(H,11,14)
InChIKeyJTLQQYHIKJTZON-UHFFFAOYSA-N
XLogP-0.36
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
The IUPAC name of methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate (CID 170500555) is methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
The canonical SMILES for methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate is COC(=O)CC=Cc1cc(=O)[nH][nH]c1=O.
What is the InChIKey of methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
The InChIKey is JTLQQYHIKJTZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-15-8(13)4-2-3-6-5-7(12)10-11-9(6)14/h2-3,5H,4H2,1H3,(H,10,12)(H,11,14).
What are the key properties of methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate?
methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate has a molecular weight of 210.19 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,6-dioxo-1,2-dihydropyridazin-4-yl)but-3-enoate is sourced from PubChem (CID 170500555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).