4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one

C11H13NO3 — CID 135493345

IUPAC4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one
SMILESC=CC/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H13NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h4,6,13H,1,5H2,2-3H3/b12-8+
InChIKeyZZEOEKMIFNXQBD-XYOKQWHBSA-N
MW207.23 g/mol
LogP1.65
Rot. Bonds3

About 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one

4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one (PubChem CID 135493345) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one
PubChem CID135493345
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one
SMILESC=CC/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H13NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h4,6,13H,1,5H2,2-3H3/b12-8+
InChIKeyZZEOEKMIFNXQBD-XYOKQWHBSA-N
XLogP1.65
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one (CID 135493345) is 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one is C=CC/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one?
The InChIKey is ZZEOEKMIFNXQBD-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H13NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h4,6,13H,1,5H2,2-3H3/b12-8+.
What are the key properties of 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one?
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one has a molecular weight of 207.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one is sourced from PubChem (CID 135493345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).