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

C11H15NO3 — CID 135454209

IUPAC4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
SMILESCCC/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H15NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h6,13H,4-5H2,1-3H3/b12-8+
InChIKeyTVWGTGYYLDSFGR-XYOKQWHBSA-N
MW209.24 g/mol
LogP1.87
Rot. Bonds3

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

4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one (PubChem CID 135454209) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
PubChem CID135454209
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
SMILESCCC/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H15NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h6,13H,4-5H2,1-3H3/b12-8+
InChIKeyTVWGTGYYLDSFGR-XYOKQWHBSA-N
XLogP1.87
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethanimidoyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135454201
3-(N-butyl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 135703627
3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 135858808
Methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
CID 135858817
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate
CID 135858818
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-methylbutanoate
CID 136224248
3-(N-butan-2-yl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 136499090
3,3'-[(1E,1'E)-Hydrazine-1,2-diylidenebis(ethan-1-yl-1-ylidene)]bis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 168303232
3-(1-(Ethylamino)ethylidene)-6-methyl-3H-pyran-2,4-dione
CID 135454299
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135532221
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one (CID 135454209) is 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one is CCC/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one?
The InChIKey is TVWGTGYYLDSFGR-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-5-12-8(3)10-9(13)6-7(2)15-11(10)14/h6,13H,4-5H2,1-3H3/b12-8+.
What are the key properties of 4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one?
4-hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one has a molecular weight of 209.24 g/mol, XLogP of 1.87, 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-propylcarbonimidoyl)pyran-2-one is sourced from PubChem (CID 135454209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).