3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one

C8H9NO3 — CID 135454201

IUPAC3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one
SMILES[H]/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,9-10H,1-2H3/b9-5+
InChIKeyNGBJXTBTFVALDW-WEVVVXLNSA-N
MW167.16 g/mol
LogP1.04
Rot. Bonds1

About 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one

3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 135454201) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one
PubChem CID135454201
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one
SMILES[H]/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,9-10H,1-2H3/b9-5+
InChIKeyNGBJXTBTFVALDW-WEVVVXLNSA-N
XLogP1.04
TPSA74.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.04
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 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one (CID 135454201) is 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one is [H]/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is NGBJXTBTFVALDW-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,9-10H,1-2H3/b9-5+.
What are the key properties of 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one?
3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 167.16 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135454201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).