ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate

C11H14N2O3 — CID 100752742

IUPACethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
SMILESC=CCn1nc(C)cc(C(=O)OCC)c1=O
InChIInChI=1S/C11H14N2O3/c1-4-6-13-10(14)9(7-8(3)12-13)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyJKSJBROGILYJFE-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.91
Rot. Bonds4

About ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate

ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate (PubChem CID 100752742) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
PubChem CID100752742
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
SMILESC=CCn1nc(C)cc(C(=O)OCC)c1=O
InChIInChI=1S/C11H14N2O3/c1-4-6-13-10(14)9(7-8(3)12-13)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyJKSJBROGILYJFE-UHFFFAOYSA-N
XLogP0.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 100785362
ethyl 2-[(2-chlorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785102
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
3,5-dimethyl-1-prop-2-enylpyrazole
CID 25930
ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
CID 118655212
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
ethyl 3-(furan-2-yl)-1-prop-2-enylpyrazole-5-carboxylate
CID 102529962
ethyl 2-ethenyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 22452257
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
CID 18785620
ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate?
The IUPAC name of ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate (CID 100752742) is ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate is C=CCn1nc(C)cc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate?
The InChIKey is JKSJBROGILYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-6-13-10(14)9(7-8(3)12-13)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate?
ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate is sourced from PubChem (CID 100752742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).