methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate

C11H14N2O3 — CID 142690362

IUPACmethyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate
SMILESC=CCn1ncc(C)c(CC(=O)OC)c1=O
InChIInChI=1S/C11H14N2O3/c1-4-5-13-11(15)9(6-10(14)16-3)8(2)7-12-13/h4,7H,1,5-6H2,2-3H3
InChIKeyIAHKTWKWVSHEKV-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.45
Rot. Bonds4

About methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate

methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate (PubChem CID 142690362) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate
PubChem CID142690362
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate
SMILESC=CCn1ncc(C)c(CC(=O)OC)c1=O
InChIInChI=1S/C11H14N2O3/c1-4-5-13-11(15)9(6-10(14)16-3)8(2)7-12-13/h4,7H,1,5-6H2,2-3H3
InChIKeyIAHKTWKWVSHEKV-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
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 2-[2-(methoxymethyl)-3-oxopyridazin-4-yl]acetate
CID 57971455
Methyl 2-[5-methyl-3-oxo-2-(2-oxoethyl)pyridazin-4-yl]acetate
CID 142690652
2-[2-(Methoxymethyl)-3-oxopyridazin-4-yl]ethyl acetate
CID 150709349
Ethyl 2-(1-methyl-6-oxopyridazin-4-yl)acetate
CID 155796907
Methyl 4-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548425

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate?
The IUPAC name of methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate (CID 142690362) is methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate.
What is the SMILES notation for methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate?
The canonical SMILES for methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate is C=CCn1ncc(C)c(CC(=O)OC)c1=O.
What is the InChIKey of methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate?
The InChIKey is IAHKTWKWVSHEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-5-13-11(15)9(6-10(14)16-3)8(2)7-12-13/h4,7H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate?
methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate has a molecular weight of 222.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate is sourced from PubChem (CID 142690362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).