4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one

C7H9NO3 — CID 135726290

IUPAC4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILES[H]/N=C(\C)C1=C(O)C(C)OC1=O
InChIInChI=1S/C7H9NO3/c1-3(8)5-6(9)4(2)11-7(5)10/h4,8-9H,1-2H3/b8-3+
InChIKeyXARGBYHQSFBNDX-FPYGCLRLSA-N
MW155.15 g/mol
LogP0.78
Rot. Bonds1

About 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one

4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 135726290) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID135726290
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILES[H]/N=C(\C)C1=C(O)C(C)OC1=O
InChIInChI=1S/C7H9NO3/c1-3(8)5-6(9)4(2)11-7(5)10/h4,8-9H,1-2H3/b8-3+
InChIKeyXARGBYHQSFBNDX-FPYGCLRLSA-N
XLogP0.78
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one (CID 135726290) is 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one is [H]/N=C(\C)C1=C(O)C(C)OC1=O.
What is the InChIKey of 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is XARGBYHQSFBNDX-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3(8)5-6(9)4(2)11-7(5)10/h4,8-9H,1-2H3/b8-3+.
What are the key properties of 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one?
4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 155.15 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 135726290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).