3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

C10H13NO4 — CID 136756949

IUPAC3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCO/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H13NO4/c1-4-14-11-7(3)9-8(12)5-6(2)15-10(9)13/h5,12H,4H2,1-3H3/b11-7+
InChIKeyCLNUUGLLNAYPSS-YRNVUSSQSA-N
MW211.22 g/mol
LogP1.41
Rot. Bonds3

About 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136756949) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136756949
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCO/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H13NO4/c1-4-14-11-7(3)9-8(12)5-6(2)15-10(9)13/h5,12H,4H2,1-3H3/b11-7+
InChIKeyCLNUUGLLNAYPSS-YRNVUSSQSA-N
XLogP1.41
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethanimidoyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135454201
4-Hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
CID 135454209
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
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
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
CID 135740286
4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one
CID 135740287
7-ethoxyimino-3-ethyl-4-hydroxy-8-methyl-6H-chromen-2-one
CID 88250056
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 122521217
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (CID 136756949) is 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is CCO/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is CLNUUGLLNAYPSS-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-14-11-7(3)9-8(12)5-6(2)15-10(9)13/h5,12H,4H2,1-3H3/b11-7+.
What are the key properties of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 211.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136756949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).