1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one

C14H10N2O — CID 135252428

IUPAC1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one
SMILESCC#CC(=O)c1cccc(-c2ccccn2)n1
InChIInChI=1S/C14H10N2O/c1-2-6-14(17)13-9-5-8-12(16-13)11-7-3-4-10-15-11/h3-5,7-10H,1H3
InChIKeyFAMDFRQFVRMBIZ-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.35
Rot. Bonds2

About 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one

1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one (PubChem CID 135252428) has the molecular formula C14H10N2O and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one
PubChem CID135252428
Molecular FormulaC14H10N2O
Molecular Weight222.25 g/mol
Exact Mass222.08
IUPAC Name1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one
SMILESCC#CC(=O)c1cccc(-c2ccccn2)n1
InChIInChI=1S/C14H10N2O/c1-2-6-14(17)13-9-5-8-12(16-13)11-7-3-4-10-15-11/h3-5,7-10H,1H3
InChIKeyFAMDFRQFVRMBIZ-UHFFFAOYSA-N
XLogP2.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one?
The IUPAC name of 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one (CID 135252428) is 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one.
What is the SMILES notation for 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one?
The canonical SMILES for 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one is CC#CC(=O)c1cccc(-c2ccccn2)n1.
What is the InChIKey of 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one?
The InChIKey is FAMDFRQFVRMBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O/c1-2-6-14(17)13-9-5-8-12(16-13)11-7-3-4-10-15-11/h3-5,7-10H,1H3.
What are the key properties of 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one?
1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one has a molecular weight of 222.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyridin-2-yl-2-pyridinyl)but-2-yn-1-one is sourced from PubChem (CID 135252428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).