methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate

C9H10N2O3 — CID 170500339

IUPACmethyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(=O)[nH]n1
InChIInChI=1S/C9H10N2O3/c1-14-9(13)4-2-3-7-5-6-8(12)11-10-7/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyUZXTWWJAMBMYLX-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.35
Rot. Bonds3

About methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate

methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate (PubChem CID 170500339) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate
PubChem CID170500339
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(=O)[nH]n1
InChIInChI=1S/C9H10N2O3/c1-14-9(13)4-2-3-7-5-6-8(12)11-10-7/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyUZXTWWJAMBMYLX-UHFFFAOYSA-N
XLogP0.35
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate?
The IUPAC name of methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate (CID 170500339) is methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate?
The canonical SMILES for methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate is COC(=O)CC=Cc1ccc(=O)[nH]n1.
What is the InChIKey of methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate?
The InChIKey is UZXTWWJAMBMYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(13)4-2-3-7-5-6-8(12)11-10-7/h2-3,5-6H,4H2,1H3,(H,11,12).
What are the key properties of methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate?
methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate has a molecular weight of 194.19 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-oxo-1H-pyridazin-3-yl)but-3-enoate is sourced from PubChem (CID 170500339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).