ethyl (E)-3-pyridin-2-ylbut-2-enoate

C11H13NO2 — CID 22236931

IUPACethyl (E)-3-pyridin-2-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccccn1
InChIInChI=1S/C11H13NO2/c1-3-14-11(13)8-9(2)10-6-4-5-7-12-10/h4-8H,3H2,1-2H3/b9-8+
InChIKeyHZIBXOUYZSLKHK-CMDGGOBGSA-N
MW191.23 g/mol
LogP2.05
Rot. Bonds3

About ethyl (E)-3-pyridin-2-ylbut-2-enoate

ethyl (E)-3-pyridin-2-ylbut-2-enoate (PubChem CID 22236931) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl (E)-3-pyridin-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-pyridin-2-ylbut-2-enoate
PubChem CID22236931
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl (E)-3-pyridin-2-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccccn1
InChIInChI=1S/C11H13NO2/c1-3-14-11(13)8-9(2)10-6-4-5-7-12-10/h4-8H,3H2,1-2H3/b9-8+
InChIKeyHZIBXOUYZSLKHK-CMDGGOBGSA-N
XLogP2.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyridine-2-carboxylate
CID 17307
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ethyl 3-pyridin-3-ylbut-2-enoate
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ethyl (E)-3-quinolin-6-ylbut-2-enoate
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ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623
ethyl 3-(4-methoxy-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate
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ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate
CID 89130402

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-pyridin-2-ylbut-2-enoate?
The IUPAC name of ethyl (E)-3-pyridin-2-ylbut-2-enoate (CID 22236931) is ethyl (E)-3-pyridin-2-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-pyridin-2-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-pyridin-2-ylbut-2-enoate is CCOC(=O)/C=C(\C)c1ccccn1.
What is the InChIKey of ethyl (E)-3-pyridin-2-ylbut-2-enoate?
The InChIKey is HZIBXOUYZSLKHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-14-11(13)8-9(2)10-6-4-5-7-12-10/h4-8H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-pyridin-2-ylbut-2-enoate?
ethyl (E)-3-pyridin-2-ylbut-2-enoate has a molecular weight of 191.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-pyridin-2-ylbut-2-enoate is sourced from PubChem (CID 22236931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).