ethyl 3-(pyridine-3-carbonyl)but-3-enoate

C12H13NO3 — CID 22457754

IUPACethyl 3-(pyridine-3-carbonyl)but-3-enoate
SMILESC=C(CC(=O)OCC)C(=O)c1cccnc1
InChIInChI=1S/C12H13NO3/c1-3-16-11(14)7-9(2)12(15)10-5-4-6-13-8-10/h4-6,8H,2-3,7H2,1H3
InChIKeyDAEGPARYYPUUTN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.77
Rot. Bonds5

About ethyl 3-(pyridine-3-carbonyl)but-3-enoate

ethyl 3-(pyridine-3-carbonyl)but-3-enoate (PubChem CID 22457754) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-(pyridine-3-carbonyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 3-(pyridine-3-carbonyl)but-3-enoate
PubChem CID22457754
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 3-(pyridine-3-carbonyl)but-3-enoate
SMILESC=C(CC(=O)OCC)C(=O)c1cccnc1
InChIInChI=1S/C12H13NO3/c1-3-16-11(14)7-9(2)12(15)10-5-4-6-13-8-10/h4-6,8H,2-3,7H2,1H3
InChIKeyDAEGPARYYPUUTN-UHFFFAOYSA-N
XLogP1.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
2-(methylamino)-1-pyridin-3-ylprop-2-en-1-one
CID 141355230
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
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CID 155931297
methanesulfonic acid;2-pyridin-3-ylprop-2-enamide
CID 174863919
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate
CID 101492023
ethyl N-(1-pyridin-3-ylethylideneamino)carbamate
CID 4153346

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pyridine-3-carbonyl)but-3-enoate?
The IUPAC name of ethyl 3-(pyridine-3-carbonyl)but-3-enoate (CID 22457754) is ethyl 3-(pyridine-3-carbonyl)but-3-enoate.
What is the SMILES notation for ethyl 3-(pyridine-3-carbonyl)but-3-enoate?
The canonical SMILES for ethyl 3-(pyridine-3-carbonyl)but-3-enoate is C=C(CC(=O)OCC)C(=O)c1cccnc1.
What is the InChIKey of ethyl 3-(pyridine-3-carbonyl)but-3-enoate?
The InChIKey is DAEGPARYYPUUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-11(14)7-9(2)12(15)10-5-4-6-13-8-10/h4-6,8H,2-3,7H2,1H3.
What are the key properties of ethyl 3-(pyridine-3-carbonyl)but-3-enoate?
ethyl 3-(pyridine-3-carbonyl)but-3-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyridine-3-carbonyl)but-3-enoate is sourced from PubChem (CID 22457754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).