ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate

C15H21NO2 — CID 142929711

IUPACethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
SMILESC=C/C=c1/cc(C(=O)OCC)cn/c1=C/C.CC
InChIInChI=1S/C13H15NO2.C2H6/c1-4-7-10-8-11(13(15)16-6-3)9-14-12(10)5-2;1-2/h4-5,7-9H,1,6H2,2-3H3;1-2H3/b10-7-,12-5+;
InChIKeyJHCJXTOEYNJNBE-MMPKGUEUSA-N
MW247.34 g/mol
LogP2.05
Rot. Bonds3

About ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate

ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate (PubChem CID 142929711) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
PubChem CID142929711
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
SMILESC=C/C=c1/cc(C(=O)OCC)cn/c1=C/C.CC
InChIInChI=1S/C13H15NO2.C2H6/c1-4-7-10-8-11(13(15)16-6-3)9-14-12(10)5-2;1-2/h4-5,7-9H,1,6H2,2-3H3;1-2H3/b10-7-,12-5+;
InChIKeyJHCJXTOEYNJNBE-MMPKGUEUSA-N
XLogP2.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate?
The IUPAC name of ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate (CID 142929711) is ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate is C=C/C=c1/cc(C(=O)OCC)cn/c1=C/C.CC.
What is the InChIKey of ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate?
The InChIKey is JHCJXTOEYNJNBE-MMPKGUEUSA-N. The full InChI is InChI=1S/C13H15NO2.C2H6/c1-4-7-10-8-11(13(15)16-6-3)9-14-12(10)5-2;1-2/h4-5,7-9H,1,6H2,2-3H3;1-2H3/b10-7-,12-5+;.
What are the key properties of ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate?
ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate is sourced from PubChem (CID 142929711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).