methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate

C11H13NO5 — CID 135858817

IUPACmethyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
SMILESCOC(=O)C/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H13NO5/c1-6-4-8(13)10(11(15)17-6)7(2)12-5-9(14)16-3/h4,13H,5H2,1-3H3/b12-7+
InChIKeyZHEYFEYORYJJRP-KPKJPENVSA-N
MW239.23 g/mol
LogP0.64
Rot. Bonds3

About methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate

methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate (PubChem CID 135858817) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
PubChem CID135858817
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
SMILESCOC(=O)C/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H13NO5/c1-6-4-8(13)10(11(15)17-6)7(2)12-5-9(14)16-3/h4,13H,5H2,1-3H3/b12-7+
InChIKeyZHEYFEYORYJJRP-KPKJPENVSA-N
XLogP0.64
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
CID 135454209
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 (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-(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
methyl 6-hydroxy-3,5-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 149983747
3-(N-ethoxy-C-methylcarbonimidoyl)-6-ethyl-4-hydroxypyran-2-one
CID 173431604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate?
The IUPAC name of methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate (CID 135858817) is methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate.
What is the SMILES notation for methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate?
The canonical SMILES for methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate is COC(=O)C/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate?
The InChIKey is ZHEYFEYORYJJRP-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-4-8(13)10(11(15)17-6)7(2)12-5-9(14)16-3/h4,13H,5H2,1-3H3/b12-7+.
What are the key properties of methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate?
methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate has a molecular weight of 239.23 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate is sourced from PubChem (CID 135858817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).