ethyl 3-pyridin-3-ylbut-2-enoate

C11H13NO2 — CID 54400359

IUPACethyl 3-pyridin-3-ylbut-2-enoate
SMILESCCOC(=O)C=C(C)c1cccnc1
InChIInChI=1S/C11H13NO2/c1-3-14-11(13)7-9(2)10-5-4-6-12-8-10/h4-8H,3H2,1-2H3
InChIKeyVMZIMOZQKLXCHR-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.05
Rot. Bonds3

About ethyl 3-pyridin-3-ylbut-2-enoate

ethyl 3-pyridin-3-ylbut-2-enoate (PubChem CID 54400359) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl 3-pyridin-3-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-ylbut-2-enoate
PubChem CID54400359
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl 3-pyridin-3-ylbut-2-enoate
SMILESCCOC(=O)C=C(C)c1cccnc1
InChIInChI=1S/C11H13NO2/c1-3-14-11(13)7-9(2)10-5-4-6-12-8-10/h4-8H,3H2,1-2H3
InChIKeyVMZIMOZQKLXCHR-UHFFFAOYSA-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 (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate
CID 70494712
ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate;hydrochloride
CID 70494711
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate
CID 66486835
ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
CID 69141603
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-ylbut-2-enoate?
The IUPAC name of ethyl 3-pyridin-3-ylbut-2-enoate (CID 54400359) is ethyl 3-pyridin-3-ylbut-2-enoate.
What is the SMILES notation for ethyl 3-pyridin-3-ylbut-2-enoate?
The canonical SMILES for ethyl 3-pyridin-3-ylbut-2-enoate is CCOC(=O)C=C(C)c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-ylbut-2-enoate?
The InChIKey is VMZIMOZQKLXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-14-11(13)7-9(2)10-5-4-6-12-8-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-pyridin-3-ylbut-2-enoate?
ethyl 3-pyridin-3-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 3-pyridin-3-ylbut-2-enoate is sourced from PubChem (CID 54400359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).