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

C8H9NO4 — CID 135532221

IUPAC4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N\O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C8H9NO4/c1-4-3-6(10)7(5(2)9-12)8(11)13-4/h3,10,12H,1-2H3/b9-5+
InChIKeyVODRCHUMROCJLZ-WEVVVXLNSA-N
MW183.16 g/mol
LogP0.85
Rot. Bonds1

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

4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one (PubChem CID 135532221) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
PubChem CID135532221
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N\O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C8H9NO4/c1-4-3-6(10)7(5(2)9-12)8(11)13-4/h3,10,12H,1-2H3/b9-5+
InChIKeyVODRCHUMROCJLZ-WEVVVXLNSA-N
XLogP0.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one (CID 135532221) is 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one is C/C(=N\O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The InChIKey is VODRCHUMROCJLZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO4/c1-4-3-6(10)7(5(2)9-12)8(11)13-4/h3,10,12H,1-2H3/b9-5+.
What are the key properties of 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one?
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one has a molecular weight of 183.16 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one is sourced from PubChem (CID 135532221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).