4-pyridin-4-ylcyclohexane-1,2,3-trione

C11H9NO3 — CID 70428350

IUPAC4-pyridin-4-ylcyclohexane-1,2,3-trione
SMILESO=C1CCC(c2ccncc2)C(=O)C1=O
InChIInChI=1S/C11H9NO3/c13-9-2-1-8(10(14)11(9)15)7-3-5-12-6-4-7/h3-6,8H,1-2H2
InChIKeyBCNOZYCDNLMMIH-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.67
Rot. Bonds1

About 4-pyridin-4-ylcyclohexane-1,2,3-trione

4-pyridin-4-ylcyclohexane-1,2,3-trione (PubChem CID 70428350) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-pyridin-4-ylcyclohexane-1,2,3-trione.

Molecular Properties

Compound Name4-pyridin-4-ylcyclohexane-1,2,3-trione
PubChem CID70428350
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name4-pyridin-4-ylcyclohexane-1,2,3-trione
SMILESO=C1CCC(c2ccncc2)C(=O)C1=O
InChIInChI=1S/C11H9NO3/c13-9-2-1-8(10(14)11(9)15)7-3-5-12-6-4-7/h3-6,8H,1-2H2
InChIKeyBCNOZYCDNLMMIH-UHFFFAOYSA-N
XLogP0.67
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylcyclohexane-1,2,3-trione?
The IUPAC name of 4-pyridin-4-ylcyclohexane-1,2,3-trione (CID 70428350) is 4-pyridin-4-ylcyclohexane-1,2,3-trione.
What is the SMILES notation for 4-pyridin-4-ylcyclohexane-1,2,3-trione?
The canonical SMILES for 4-pyridin-4-ylcyclohexane-1,2,3-trione is O=C1CCC(c2ccncc2)C(=O)C1=O.
What is the InChIKey of 4-pyridin-4-ylcyclohexane-1,2,3-trione?
The InChIKey is BCNOZYCDNLMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-9-2-1-8(10(14)11(9)15)7-3-5-12-6-4-7/h3-6,8H,1-2H2.
What are the key properties of 4-pyridin-4-ylcyclohexane-1,2,3-trione?
4-pyridin-4-ylcyclohexane-1,2,3-trione has a molecular weight of 203.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylcyclohexane-1,2,3-trione is sourced from PubChem (CID 70428350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).