ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate

C12H15NO2 — CID 138514177

IUPACethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate
SMILESC/C=c1/cc(C(=O)OCC)nc/c1=C/C
InChIInChI=1S/C12H15NO2/c1-4-9-7-11(12(14)15-6-3)13-8-10(9)5-2/h4-5,7-8H,6H2,1-3H3/b9-4-,10-5-
InChIKeyZHEHSUFUVRMAKI-AVWDGMTFSA-N
MW205.26 g/mol
LogP0.86
Rot. Bonds2

About ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate

ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate (PubChem CID 138514177) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate
PubChem CID138514177
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate
SMILESC/C=c1/cc(C(=O)OCC)nc/c1=C/C
InChIInChI=1S/C12H15NO2/c1-4-9-7-11(12(14)15-6-3)13-8-10(9)5-2/h4-5,7-8H,6H2,1-3H3/b9-4-,10-5-
InChIKeyZHEHSUFUVRMAKI-AVWDGMTFSA-N
XLogP0.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate?
The IUPAC name of ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate (CID 138514177) is ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate.
What is the SMILES notation for ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate?
The canonical SMILES for ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate is C/C=c1/cc(C(=O)OCC)nc/c1=C/C.
What is the InChIKey of ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate?
The InChIKey is ZHEHSUFUVRMAKI-AVWDGMTFSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-9-7-11(12(14)15-6-3)13-8-10(9)5-2/h4-5,7-8H,6H2,1-3H3/b9-4-,10-5-.
What are the key properties of ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate?
ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z,5E)-4,5-di(ethylidene)pyridine-2-carboxylate is sourced from PubChem (CID 138514177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).