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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Related Compounds

CID 129798043
CID 129798043
CID 21252021
CID 21252021
CID 53646056
CID 53646056
CID 53699163
CID 53699163
CID 57074452
CID 57074452
CID 57232736
CID 57232736
CID 68029946
CID 68029946
CID 68728198
CID 68728198
CID 77594247
CID 77594247
CID 123591920
CID 123591920
CID 123728530
CID 123728530
CID 129238137
CID 129238137

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).