2H-pyran-5,6-dione

C5H4O3 — CID 22034946

IUPAC2H-pyran-5,6-dione
SMILESO=C1C=CCOC1=O
InChIInChI=1S/C5H4O3/c6-4-2-1-3-8-5(4)7/h1-2H,3H2
InChIKeyPWDRXAGBIBJHNE-UHFFFAOYSA-N
MW112.08 g/mol
LogP-0.33
Rot. Bonds

About 2H-pyran-5,6-dione

2H-pyran-5,6-dione (PubChem CID 22034946) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 2H-pyran-5,6-dione.

Molecular Properties

Compound Name2H-pyran-5,6-dione
PubChem CID22034946
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name2H-pyran-5,6-dione
SMILESO=C1C=CCOC1=O
InChIInChI=1S/C5H4O3/c6-4-2-1-3-8-5(4)7/h1-2H,3H2
InChIKeyPWDRXAGBIBJHNE-UHFFFAOYSA-N
XLogP-0.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-pyran-5,6-dione?
The IUPAC name of 2H-pyran-5,6-dione (CID 22034946) is 2H-pyran-5,6-dione.
What is the SMILES notation for 2H-pyran-5,6-dione?
The canonical SMILES for 2H-pyran-5,6-dione is O=C1C=CCOC1=O.
What is the InChIKey of 2H-pyran-5,6-dione?
The InChIKey is PWDRXAGBIBJHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c6-4-2-1-3-8-5(4)7/h1-2H,3H2.
What are the key properties of 2H-pyran-5,6-dione?
2H-pyran-5,6-dione has a molecular weight of 112.08 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyran-5,6-dione is sourced from PubChem (CID 22034946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).