methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate

C12H14N2O2 — CID 10846468

IUPACmethyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/NCc1ccccn1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)7-3-4-8-13-10-11-6-2-5-9-14-11/h2-9,13H,10H2,1H3/b7-3+,8-4+
InChIKeyGLVMCXWMOJBKFG-FCXRPNKRSA-N
MW218.26 g/mol
LogP1.41
Rot. Bonds5

About methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate

methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate (PubChem CID 10846468) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate
PubChem CID10846468
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/NCc1ccccn1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)7-3-4-8-13-10-11-6-2-5-9-14-11/h2-9,13H,10H2,1H3/b7-3+,8-4+
InChIKeyGLVMCXWMOJBKFG-FCXRPNKRSA-N
XLogP1.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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N,N'-bis(2-methylphenyl)-2-[(pyridin-2-ylmethylamino)methylidene]propanediamide
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methyl 2-oxo-3-pyridin-2-ylpropanoate
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methyl 3-phenyl-3-(pyridin-2-ylmethylamino)propanoate
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CID 9414602

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate (CID 10846468) is methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate is COC(=O)/C=C/C=C/NCc1ccccn1.
What is the InChIKey of methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate?
The InChIKey is GLVMCXWMOJBKFG-FCXRPNKRSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)7-3-4-8-13-10-11-6-2-5-9-14-11/h2-9,13H,10H2,1H3/b7-3+,8-4+.
What are the key properties of methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate?
methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate has a molecular weight of 218.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(pyridin-2-ylmethylamino)penta-2,4-dienoate is sourced from PubChem (CID 10846468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).