diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate

C15H17NO5 — CID 89130402

IUPACdiethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate
SMILESC=C(C(=O)C(C(=O)OCC)C(=O)OCC)c1ccccn1
InChIInChI=1S/C15H17NO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)10(3)11-8-6-7-9-16-11/h6-9,12H,3-5H2,1-2H3
InChIKeyZIZCUBIZPUYLRT-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.41
Rot. Bonds7

About diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate

diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate (PubChem CID 89130402) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate
PubChem CID89130402
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namediethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate
SMILESC=C(C(=O)C(C(=O)OCC)C(=O)OCC)c1ccccn1
InChIInChI=1S/C15H17NO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)10(3)11-8-6-7-9-16-11/h6-9,12H,3-5H2,1-2H3
InChIKeyZIZCUBIZPUYLRT-UHFFFAOYSA-N
XLogP1.41
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl pyridine-2-carboxylate
CID 17307
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
ethyl 3-hydroxy-2-[hydroxy(pyridine-2-carbonyl)amino]propanoate
CID 88995509
ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
ethyl 2-[chloro(pyridine-2-carbonyl)amino]-3-hydroxypropanoate
CID 88995427
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
ethyl 3-hydroxy-2-[methoxy(pyridine-2-carbonyl)amino]propanoate
CID 88995371
ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate
CID 166864281
ethyl 3-ethoxy-2-[hydroxy(pyridine-2-carbonyl)amino]propanoate
CID 88995426
2-(3-methylbuta-1,3-dien-2-yl)pyridine
CID 91495924
1-aminobutyl pyridine-2-carboxylate
CID 174954272
ethyl 5-methyl-3-oxo-2-(pyridine-2-carbonylamino)hexanoate
CID 59226293

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate?
The IUPAC name of diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate (CID 89130402) is diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate is C=C(C(=O)C(C(=O)OCC)C(=O)OCC)c1ccccn1.
What is the InChIKey of diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate?
The InChIKey is ZIZCUBIZPUYLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)10(3)11-8-6-7-9-16-11/h6-9,12H,3-5H2,1-2H3.
What are the key properties of diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate?
diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate has a molecular weight of 291.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate is sourced from PubChem (CID 89130402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).