methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate

C12H13NO2 — CID 90005211

IUPACmethyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
SMILESC=C/C=C\C=C1\C=C(C(=O)OC)C=NC1
InChIInChI=1S/C12H13NO2/c1-3-4-5-6-10-7-11(9-13-8-10)12(14)15-2/h3-7,9H,1,8H2,2H3/b5-4-,10-6-
InChIKeyZJKWGILDDVEQRF-ARSRRCBKSA-N
MW203.24 g/mol
LogP1.84
Rot. Bonds3

About methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate

methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate (PubChem CID 90005211) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
PubChem CID90005211
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
SMILESC=C/C=C\C=C1\C=C(C(=O)OC)C=NC1
InChIInChI=1S/C12H13NO2/c1-3-4-5-6-10-7-11(9-13-8-10)12(14)15-2/h3-7,9H,1,8H2,2H3/b5-4-,10-6-
InChIKeyZJKWGILDDVEQRF-ARSRRCBKSA-N
XLogP1.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate (CID 90005211) is methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate is C=C/C=C\C=C1\C=C(C(=O)OC)C=NC1.
What is the InChIKey of methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate?
The InChIKey is ZJKWGILDDVEQRF-ARSRRCBKSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-4-5-6-10-7-11(9-13-8-10)12(14)15-2/h3-7,9H,1,8H2,2H3/b5-4-,10-6-.
What are the key properties of methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate?
methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate is sourced from PubChem (CID 90005211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).