1-(4-ethynyl-3-pyridinyl)ethanone

C9H7NO — CID 74788219

IUPAC1-(4-ethynyl-3-pyridinyl)ethanone
SMILESC#Cc1ccncc1C(C)=O
InChIInChI=1S/C9H7NO/c1-3-8-4-5-10-6-9(8)7(2)11/h1,4-6H,2H3
InChIKeyXPBJWCQVJBSUGN-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.27
Rot. Bonds1

About 1-(4-ethynyl-3-pyridinyl)ethanone

1-(4-ethynyl-3-pyridinyl)ethanone (PubChem CID 74788219) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 1-(4-ethynyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(4-ethynyl-3-pyridinyl)ethanone
PubChem CID74788219
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name1-(4-ethynyl-3-pyridinyl)ethanone
SMILESC#Cc1ccncc1C(C)=O
InChIInChI=1S/C9H7NO/c1-3-8-4-5-10-6-9(8)7(2)11/h1,4-6H,2H3
InChIKeyXPBJWCQVJBSUGN-UHFFFAOYSA-N
XLogP1.27
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.27
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

3-acetylpyridine-4-carboxylic acid
CID 19902844
1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride
CID 131874634
ethane;1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 142909767
1-(3-ethyl-4-pyridinyl)ethanone
CID 14863277
(4-ethynyl-3-pyridinyl)methanol
CID 74892542
1-[4-(diethylamino)-3-pyridinyl]ethanone
CID 83878130
1-[4-(4-fluorophenyl)-3-pyridinyl]ethanone
CID 59872501
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
1-(8-methylisoquinolin-5-yl)ethanone
CID 82576121
1-(8-fluoroisoquinolin-5-yl)ethanone
CID 82576116
1-(3-ethoxy-4-pyridinyl)ethanone
CID 83873268
(1S)-1-(3-ethynyl-4-pyridinyl)ethanamine
CID 74788000

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(4-ethynyl-3-pyridinyl)ethanone (CID 74788219) is 1-(4-ethynyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(4-ethynyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(4-ethynyl-3-pyridinyl)ethanone is C#Cc1ccncc1C(C)=O.
What is the InChIKey of 1-(4-ethynyl-3-pyridinyl)ethanone?
The InChIKey is XPBJWCQVJBSUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-3-8-4-5-10-6-9(8)7(2)11/h1,4-6H,2H3.
What are the key properties of 1-(4-ethynyl-3-pyridinyl)ethanone?
1-(4-ethynyl-3-pyridinyl)ethanone has a molecular weight of 145.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-3-pyridinyl)ethanone is sourced from PubChem (CID 74788219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).