ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate

C15H18N2O3 — CID 2728486

IUPACethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate
SMILESC=CCc1c(C)nc(OCC(=O)OCC)c(C#N)c1C
InChIInChI=1S/C15H18N2O3/c1-5-7-12-10(3)13(8-16)15(17-11(12)4)20-9-14(18)19-6-2/h5H,1,6-7,9H2,2-4H3
InChIKeyWCULCKQUQWOVHS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate

ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate (PubChem CID 2728486) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate
PubChem CID2728486
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate
SMILESC=CCc1c(C)nc(OCC(=O)OCC)c(C#N)c1C
InChIInChI=1S/C15H18N2O3/c1-5-7-12-10(3)13(8-16)15(17-11(12)4)20-9-14(18)19-6-2/h5H,1,6-7,9H2,2-4H3
InChIKeyWCULCKQUQWOVHS-UHFFFAOYSA-N
XLogP2.24
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate?
The IUPAC name of ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate (CID 2728486) is ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate is C=CCc1c(C)nc(OCC(=O)OCC)c(C#N)c1C.
What is the InChIKey of ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate?
The InChIKey is WCULCKQUQWOVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-7-12-10(3)13(8-16)15(17-11(12)4)20-9-14(18)19-6-2/h5H,1,6-7,9H2,2-4H3.
What are the key properties of ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate?
ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate has a molecular weight of 274.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4,6-dimethyl-5-prop-2-enyl-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 2728486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).