3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one

C7H9NO4 — CID 135604518

IUPAC3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one
SMILESC/C(=N\O)C1=C(O)C(C)OC1=O
InChIInChI=1S/C7H9NO4/c1-3(8-11)5-6(9)4(2)12-7(5)10/h4,9,11H,1-2H3/b8-3+
InChIKeyFSKVPQMUSJYZRY-FPYGCLRLSA-N
MW171.15 g/mol
LogP0.59
Rot. Bonds1

About 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one

3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one (PubChem CID 135604518) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one
PubChem CID135604518
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one
SMILESC/C(=N\O)C1=C(O)C(C)OC1=O
InChIInChI=1S/C7H9NO4/c1-3(8-11)5-6(9)4(2)12-7(5)10/h4,9,11H,1-2H3/b8-3+
InChIKeyFSKVPQMUSJYZRY-FPYGCLRLSA-N
XLogP0.59
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one (CID 135604518) is 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one is C/C(=N\O)C1=C(O)C(C)OC1=O.
What is the InChIKey of 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one?
The InChIKey is FSKVPQMUSJYZRY-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3(8-11)5-6(9)4(2)12-7(5)10/h4,9,11H,1-2H3/b8-3+.
What are the key properties of 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one?
3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one has a molecular weight of 171.15 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 135604518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).