(2,6-13C2)pyran-4-one

C5H4O2 — CID 25214407

IUPAC(2,6-13C2)pyran-4-one
SMILESO=c1c[13cH]o[13cH]c1
InChIInChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H/i3+1,4+1
InChIKeyCVQUWLDCFXOXEN-CQDYUVAPSA-N
MW98.07 g/mol
LogP0.64
Rot. Bonds

About (2,6-13C2)pyran-4-one

(2,6-13C2)pyran-4-one (PubChem CID 25214407) has the molecular formula C5H4O2 and a molecular weight of 98.07 g/mol. Its IUPAC name is (2,6-13C2)pyran-4-one.

Molecular Properties

Compound Name(2,6-13C2)pyran-4-one
PubChem CID25214407
Molecular FormulaC5H4O2
Molecular Weight98.07 g/mol
Exact Mass98.03
IUPAC Name(2,6-13C2)pyran-4-one
SMILESO=c1c[13cH]o[13cH]c1
InChIInChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H/i3+1,4+1
InChIKeyCVQUWLDCFXOXEN-CQDYUVAPSA-N
XLogP0.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.07
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,6-13C2)pyran-4-one?
The IUPAC name of (2,6-13C2)pyran-4-one (CID 25214407) is (2,6-13C2)pyran-4-one.
What is the SMILES notation for (2,6-13C2)pyran-4-one?
The canonical SMILES for (2,6-13C2)pyran-4-one is O=c1c[13cH]o[13cH]c1.
What is the InChIKey of (2,6-13C2)pyran-4-one?
The InChIKey is CVQUWLDCFXOXEN-CQDYUVAPSA-N. The full InChI is InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H/i3+1,4+1.
What are the key properties of (2,6-13C2)pyran-4-one?
(2,6-13C2)pyran-4-one has a molecular weight of 98.07 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-13C2)pyran-4-one is sourced from PubChem (CID 25214407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).