ethyl 2-(methyliminomethyl)hexa-2,5-dienoate

C10H15NO2 — CID 142907849

IUPACethyl 2-(methyliminomethyl)hexa-2,5-dienoate
SMILESC=CCC=C(/C=N/C)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-6-7-9(8-11-3)10(12)13-5-2/h4,7-8H,1,5-6H2,2-3H3/b9-7?,11-8+
InChIKeyMLRGWIOIMNEUNH-USAYTYELSA-N
MW181.23 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-(methyliminomethyl)hexa-2,5-dienoate

ethyl 2-(methyliminomethyl)hexa-2,5-dienoate (PubChem CID 142907849) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl 2-(methyliminomethyl)hexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl 2-(methyliminomethyl)hexa-2,5-dienoate
PubChem CID142907849
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl 2-(methyliminomethyl)hexa-2,5-dienoate
SMILESC=CCC=C(/C=N/C)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-4-6-7-9(8-11-3)10(12)13-5-2/h4,7-8H,1,5-6H2,2-3H3/b9-7?,11-8+
InChIKeyMLRGWIOIMNEUNH-USAYTYELSA-N
XLogP1.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate
CID 123599641
ethyl 3H-azepine-5-carboxylate
CID 53707828
5-O-methyl 3-O-propan-2-yl 2,3-dihydropyridine-3,5-dicarboxylate
CID 53915609
methyl 2-oxo-3H-pyridine-5-carboxylate
CID 56978156
ethyl 2-oxo-3H-pyridine-5-carboxylate
CID 57196018
ethyl 2-sulfanylidene-3H-pyridine-5-carboxylate
CID 57204817
ethyl 2H-pyrrole-4-carboxylate
CID 58081160
Methyl 2-methyl-2,3-dihydropyridine-5-carboxylate
CID 68203851
Ethyl 2-chloro-2,3-dihydropyridine-5-carboxylate
CID 89185977
methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
CID 90005211
ethyl 3H-pyridin-1-ium-4-carboxylate
CID 90965285
methyl 3H-pyridin-1-ium-4-carboxylate
CID 91526859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methyliminomethyl)hexa-2,5-dienoate?
The IUPAC name of ethyl 2-(methyliminomethyl)hexa-2,5-dienoate (CID 142907849) is ethyl 2-(methyliminomethyl)hexa-2,5-dienoate.
What is the SMILES notation for ethyl 2-(methyliminomethyl)hexa-2,5-dienoate?
The canonical SMILES for ethyl 2-(methyliminomethyl)hexa-2,5-dienoate is C=CCC=C(/C=N/C)C(=O)OCC.
What is the InChIKey of ethyl 2-(methyliminomethyl)hexa-2,5-dienoate?
The InChIKey is MLRGWIOIMNEUNH-USAYTYELSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-6-7-9(8-11-3)10(12)13-5-2/h4,7-8H,1,5-6H2,2-3H3/b9-7?,11-8+.
What are the key properties of ethyl 2-(methyliminomethyl)hexa-2,5-dienoate?
ethyl 2-(methyliminomethyl)hexa-2,5-dienoate has a molecular weight of 181.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methyliminomethyl)hexa-2,5-dienoate is sourced from PubChem (CID 142907849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).