5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione

C13H11NO5 — CID 137067676

IUPAC5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione
SMILESCc1cc(C2=C(O)C(=O)C(=O)C(O)C2=O)cc(C)n1
InChIInChI=1S/C13H11NO5/c1-5-3-7(4-6(2)14-5)8-9(15)11(17)13(19)12(18)10(8)16/h3-4,11,16-17H,1-2H3
InChIKeyLXRPLXVIKCIITB-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.05
Rot. Bonds1

About 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione

5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione (PubChem CID 137067676) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione
PubChem CID137067676
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione
SMILESCc1cc(C2=C(O)C(=O)C(=O)C(O)C2=O)cc(C)n1
InChIInChI=1S/C13H11NO5/c1-5-3-7(4-6(2)14-5)8-9(15)11(17)13(19)12(18)10(8)16/h3-4,11,16-17H,1-2H3
InChIKeyLXRPLXVIKCIITB-UHFFFAOYSA-N
XLogP0.05
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione?
The IUPAC name of 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione (CID 137067676) is 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione is Cc1cc(C2=C(O)C(=O)C(=O)C(O)C2=O)cc(C)n1.
What is the InChIKey of 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione?
The InChIKey is LXRPLXVIKCIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-5-3-7(4-6(2)14-5)8-9(15)11(17)13(19)12(18)10(8)16/h3-4,11,16-17H,1-2H3.
What are the key properties of 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione?
5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione has a molecular weight of 261.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 137067676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).