ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate

C11H14N2O3 — CID 106548433

IUPACethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ncc(C)cc1=O)C(=O)OCC
InChIInChI=1S/C11H14N2O3/c1-4-16-11(15)9(3)7-13-10(14)5-8(2)6-12-13/h5-6H,3-4,7H2,1-2H3
InChIKeySMWLAQKFONRAIA-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.67
Rot. Bonds4

About ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate

ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate (PubChem CID 106548433) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
PubChem CID106548433
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ncc(C)cc1=O)C(=O)OCC
InChIInChI=1S/C11H14N2O3/c1-4-16-11(15)9(3)7-13-10(14)5-8(2)6-12-13/h5-6H,3-4,7H2,1-2H3
InChIKeySMWLAQKFONRAIA-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-methyl-6-oxo-1,6-dihydropyridazine-4-carboxylate
CID 13896260
Ethyl-3-(3-oxo-2-pyridazinyl)propionate
CID 20300059
Ethyl 1-methyl-6-oxo-1,6-dihydropyridazine-4-carboxylate
CID 59006703
Methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
CID 119054753
Ethyl 6-oxo-1-(propoxymethyl)pyridazine-4-carboxylate
CID 143576909
Methyl 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 150779723
Methyl 1-ethyl-6-oxopyridazine-4-carboxylate
CID 155228048
Methyl 1-cyclopropyl-6-oxopyridazine-4-carboxylate
CID 155228056
Ethyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
CID 172707364
Methyl 3-(6-oxopyridazin-1-yl)propanoate
CID 62850480
Ethyl 2-[(6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 64116287
Ethyl 2-[(3-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 64116702

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate (CID 106548433) is ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate is C=C(Cn1ncc(C)cc1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate?
The InChIKey is SMWLAQKFONRAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-16-11(15)9(3)7-13-10(14)5-8(2)6-12-13/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate?
ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 106548433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).