3-(pyridin-2-ylmethylidene)pentane-2,4-dione

C11H11NO2 — CID 599945

IUPAC3-(pyridin-2-ylmethylidene)pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccccn1)C(C)=O
InChIInChI=1S/C11H11NO2/c1-8(13)11(9(2)14)7-10-5-3-4-6-12-10/h3-7H,1-2H3
InChIKeyRPPHOMQYXZMNPP-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.64
Rot. Bonds3

About 3-(pyridin-2-ylmethylidene)pentane-2,4-dione

3-(pyridin-2-ylmethylidene)pentane-2,4-dione (PubChem CID 599945) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylidene)pentane-2,4-dione
PubChem CID599945
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(pyridin-2-ylmethylidene)pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccccn1)C(C)=O
InChIInChI=1S/C11H11NO2/c1-8(13)11(9(2)14)7-10-5-3-4-6-12-10/h3-7H,1-2H3
InChIKeyRPPHOMQYXZMNPP-UHFFFAOYSA-N
XLogP1.64
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylidene)pentane-2,4-dione?
The IUPAC name of 3-(pyridin-2-ylmethylidene)pentane-2,4-dione (CID 599945) is 3-(pyridin-2-ylmethylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(pyridin-2-ylmethylidene)pentane-2,4-dione?
The canonical SMILES for 3-(pyridin-2-ylmethylidene)pentane-2,4-dione is CC(=O)C(=Cc1ccccn1)C(C)=O.
What is the InChIKey of 3-(pyridin-2-ylmethylidene)pentane-2,4-dione?
The InChIKey is RPPHOMQYXZMNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)11(9(2)14)7-10-5-3-4-6-12-10/h3-7H,1-2H3.
What are the key properties of 3-(pyridin-2-ylmethylidene)pentane-2,4-dione?
3-(pyridin-2-ylmethylidene)pentane-2,4-dione has a molecular weight of 189.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylidene)pentane-2,4-dione is sourced from PubChem (CID 599945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).