3-hydroxypyran-2-one;iron

C5H4FeO3 — CID 67120749

IUPAC3-hydroxypyran-2-one;iron
SMILESO=c1occcc1O.[Fe]
InChIInChI=1S/C5H4O3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6H;
InChIKeyQQTUBEKQMMRXHC-UHFFFAOYSA-N
MW167.93 g/mol
LogP0.34
Rot. Bonds

About 3-hydroxypyran-2-one;iron

3-hydroxypyran-2-one;iron (PubChem CID 67120749) has the molecular formula C5H4FeO3 and a molecular weight of 167.93 g/mol. Its IUPAC name is 3-hydroxypyran-2-one;iron.

Molecular Properties

Compound Name3-hydroxypyran-2-one;iron
PubChem CID67120749
Molecular FormulaC5H4FeO3
Molecular Weight167.93 g/mol
Exact Mass167.95
IUPAC Name3-hydroxypyran-2-one;iron
SMILESO=c1occcc1O.[Fe]
InChIInChI=1S/C5H4O3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6H;
InChIKeyQQTUBEKQMMRXHC-UHFFFAOYSA-N
XLogP0.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.93
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypyran-2-one;iron?
The IUPAC name of 3-hydroxypyran-2-one;iron (CID 67120749) is 3-hydroxypyran-2-one;iron.
What is the SMILES notation for 3-hydroxypyran-2-one;iron?
The canonical SMILES for 3-hydroxypyran-2-one;iron is O=c1occcc1O.[Fe].
What is the InChIKey of 3-hydroxypyran-2-one;iron?
The InChIKey is QQTUBEKQMMRXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3.Fe/c6-4-2-1-3-8-5(4)7;/h1-3,6H;.
What are the key properties of 3-hydroxypyran-2-one;iron?
3-hydroxypyran-2-one;iron has a molecular weight of 167.93 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypyran-2-one;iron is sourced from PubChem (CID 67120749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).