1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one

C13H14N2O2 — CID 82474288

IUPAC1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C13H14N2O2/c16-12-5-8-15(9-6-12)13(17)4-3-11-2-1-7-14-10-11/h1-4,7,10H,5-6,8-9H2/b4-3+
InChIKeyNFZCWTHUHOMKQZ-ONEGZZNKSA-N
MW230.27 g/mol
LogP1.29
Rot. Bonds2

About 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one

1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one (PubChem CID 82474288) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
PubChem CID82474288
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C13H14N2O2/c16-12-5-8-15(9-6-12)13(17)4-3-11-2-1-7-14-10-11/h1-4,7,10H,5-6,8-9H2/b4-3+
InChIKeyNFZCWTHUHOMKQZ-ONEGZZNKSA-N
XLogP1.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.29
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

1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679072
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 68516173
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38078969
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 71998340

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one?
The IUPAC name of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one (CID 82474288) is 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one.
What is the SMILES notation for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one?
The canonical SMILES for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one is O=C1CCN(C(=O)/C=C/c2cccnc2)CC1.
What is the InChIKey of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one?
The InChIKey is NFZCWTHUHOMKQZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-5-8-15(9-6-12)13(17)4-3-11-2-1-7-14-10-11/h1-4,7,10H,5-6,8-9H2/b4-3+.
What are the key properties of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one?
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one has a molecular weight of 230.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one is sourced from PubChem (CID 82474288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).