4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one

C14H11NO4 — CID 135548564

IUPAC4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1
InChIInChI=1S/C14H11NO4/c1-9-8-12(17)13(14(18)19-9)11(16)3-2-10-4-6-15-7-5-10/h2-8,17H,1H3/b3-2+
InChIKeyZSBPEMYSEGRXDP-NSCUHMNNSA-N
MW257.25 g/mol
LogP1.94
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one (PubChem CID 135548564) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one
PubChem CID135548564
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1
InChIInChI=1S/C14H11NO4/c1-9-8-12(17)13(14(18)19-9)11(16)3-2-10-4-6-15-7-5-10/h2-8,17H,1H3/b3-2+
InChIKeyZSBPEMYSEGRXDP-NSCUHMNNSA-N
XLogP1.94
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one (CID 135548564) is 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one?
The InChIKey is ZSBPEMYSEGRXDP-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9-8-12(17)13(14(18)19-9)11(16)3-2-10-4-6-15-7-5-10/h2-8,17H,1H3/b3-2+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one has a molecular weight of 257.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135548564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).