1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone

C15H11NO — CID 86068222

IUPAC1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2cccnc2)cc1
InChIInChI=1S/C15H11NO/c1-12(17)15-8-6-13(7-9-15)4-5-14-3-2-10-16-11-14/h2-3,6-11H,1H3
InChIKeyAOLXAURDQSBTFZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.68
Rot. Bonds1

About 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone

1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone (PubChem CID 86068222) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
PubChem CID86068222
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2cccnc2)cc1
InChIInChI=1S/C15H11NO/c1-12(17)15-8-6-13(7-9-15)4-5-14-3-2-10-16-11-14/h2-3,6-11H,1H3
InChIKeyAOLXAURDQSBTFZ-UHFFFAOYSA-N
XLogP2.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
N-methyl-4-(2-pyridin-3-ylethynyl)aniline
CID 151245112
N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
CID 171510007
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
1-(4-pyridin-3-yloxyphenyl)ethanone
CID 3016094
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone (CID 86068222) is 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone is CC(=O)c1ccc(C#Cc2cccnc2)cc1.
What is the InChIKey of 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone?
The InChIKey is AOLXAURDQSBTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c1-12(17)15-8-6-13(7-9-15)4-5-14-3-2-10-16-11-14/h2-3,6-11H,1H3.
What are the key properties of 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone?
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone has a molecular weight of 221.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 86068222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).