(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one

C13H15ClN2O — CID 176871272

IUPAC(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/N1CCCCC1)c1cc(Cl)ccn1
InChIInChI=1S/C13H15ClN2O/c14-11-4-6-15-12(10-11)13(17)5-9-16-7-2-1-3-8-16/h4-6,9-10H,1-3,7-8H2/b9-5+
InChIKeyGBRLOOLHRMNPTD-WEVVVXLNSA-N
MW250.73 g/mol
LogP2.92
Rot. Bonds3

About (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one

(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one (PubChem CID 176871272) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one
PubChem CID176871272
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/N1CCCCC1)c1cc(Cl)ccn1
InChIInChI=1S/C13H15ClN2O/c14-11-4-6-15-12(10-11)13(17)5-9-16-7-2-1-3-8-16/h4-6,9-10H,1-3,7-8H2/b9-5+
InChIKeyGBRLOOLHRMNPTD-WEVVVXLNSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.92
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

(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778
N-[(E)-3-(4-chloro-2-pyridinyl)-3-oxoprop-1-enyl]-N-methylformamide;ethane;piperidine
CID 169251477
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172
4-chloro-N-(2-piperidin-1-ylpropyl)pyridine-2-carboxamide
CID 61053300
(4-chloro-2-pyridinyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 61051101
4-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)pyridine-2-carboxamide
CID 61051288
4-(azepan-1-yl)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109218660
4-chloro-N-hydroxypyridine-2-carboxamide
CID 83381234
(4-chloro-2-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706730
4-chloro-N-[2-[(4-chloropyridine-2-carbonyl)amino]phenyl]pyridine-2-carboxamide
CID 102274363
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one (CID 176871272) is (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/N1CCCCC1)c1cc(Cl)ccn1.
What is the InChIKey of (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one?
The InChIKey is GBRLOOLHRMNPTD-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-4-6-15-12(10-11)13(17)5-9-16-7-2-1-3-8-16/h4-6,9-10H,1-3,7-8H2/b9-5+.
What are the key properties of (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one?
(E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one has a molecular weight of 250.73 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-2-pyridinyl)-3-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 176871272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).