1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one

C14H12N2O — CID 67850975

IUPAC1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1ccncc1
InChIInChI=1S/C14H12N2O/c1-2-13(17)9-12-10-16-8-5-14(12)11-3-6-15-7-4-11/h2-8,10H,1,9H2
InChIKeyPRZYRUBYFPBHTE-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.44
Rot. Bonds4

About 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one

1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one (PubChem CID 67850975) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one
PubChem CID67850975
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1ccncc1
InChIInChI=1S/C14H12N2O/c1-2-13(17)9-12-10-16-8-5-14(12)11-3-6-15-7-4-11/h2-8,10H,1,9H2
InChIKeyPRZYRUBYFPBHTE-UHFFFAOYSA-N
XLogP2.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one?
The IUPAC name of 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one (CID 67850975) is 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one.
What is the SMILES notation for 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one?
The canonical SMILES for 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one is C=CC(=O)Cc1cnccc1-c1ccncc1.
What is the InChIKey of 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one?
The InChIKey is PRZYRUBYFPBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-2-13(17)9-12-10-16-8-5-14(12)11-3-6-15-7-4-11/h2-8,10H,1,9H2.
What are the key properties of 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one?
1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one has a molecular weight of 224.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-4-yl-3-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 67850975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).