1-pyridin-4-ylbut-2-en-1-one

C9H9NO — CID 86070863

IUPAC1-pyridin-4-ylbut-2-en-1-one
SMILESCC=CC(=O)c1ccncc1
InChIInChI=1S/C9H9NO/c1-2-3-9(11)8-4-6-10-7-5-8/h2-7H,1H3
InChIKeyFEZMXSBUKACZFP-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.84
Rot. Bonds2

About 1-pyridin-4-ylbut-2-en-1-one

1-pyridin-4-ylbut-2-en-1-one (PubChem CID 86070863) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-pyridin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name1-pyridin-4-ylbut-2-en-1-one
PubChem CID86070863
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-pyridin-4-ylbut-2-en-1-one
SMILESCC=CC(=O)c1ccncc1
InChIInChI=1S/C9H9NO/c1-2-3-9(11)8-4-6-10-7-5-8/h2-7H,1H3
InChIKeyFEZMXSBUKACZFP-UHFFFAOYSA-N
XLogP1.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
4-[(3Z)-penta-1,3-dien-2-yl]pyridine
CID 118479579
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-3-cyclopropyl-1-pyridin-4-ylprop-2-en-1-one
CID 118355721
(E)-1-phenylbut-2-en-1-one;yttrium
CID 59546400
(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 44725763
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
(Z)-3-(dimethylamino)-1-pyridin-4-ylbut-2-en-1-one
CID 1480024
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylbut-2-en-1-one?
The IUPAC name of 1-pyridin-4-ylbut-2-en-1-one (CID 86070863) is 1-pyridin-4-ylbut-2-en-1-one.
What is the SMILES notation for 1-pyridin-4-ylbut-2-en-1-one?
The canonical SMILES for 1-pyridin-4-ylbut-2-en-1-one is CC=CC(=O)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylbut-2-en-1-one?
The InChIKey is FEZMXSBUKACZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-3-9(11)8-4-6-10-7-5-8/h2-7H,1H3.
What are the key properties of 1-pyridin-4-ylbut-2-en-1-one?
1-pyridin-4-ylbut-2-en-1-one has a molecular weight of 147.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylbut-2-en-1-one is sourced from PubChem (CID 86070863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).