6-oxopyran-2-carboxylate

C6H3O4- — CID 86308373

IUPAC6-oxopyran-2-carboxylate
SMILESO=C([O-])c1cccc(=O)o1
InChIInChI=1S/C6H4O4/c7-5-3-1-2-4(10-5)6(8)9/h1-3H,(H,8,9)/p-1
InChIKeyAUZCNXBFVCKKHV-UHFFFAOYSA-M
MW139.09 g/mol
LogP-1.00
Rot. Bonds1

About 6-oxopyran-2-carboxylate

6-oxopyran-2-carboxylate (PubChem CID 86308373) has the molecular formula C6H3O4- and a molecular weight of 139.09 g/mol. Its IUPAC name is 6-oxopyran-2-carboxylate.

Molecular Properties

Compound Name6-oxopyran-2-carboxylate
PubChem CID86308373
Molecular FormulaC6H3O4-
Molecular Weight139.09 g/mol
Exact Mass139.00
IUPAC Name6-oxopyran-2-carboxylate
SMILESO=C([O-])c1cccc(=O)o1
InChIInChI=1S/C6H4O4/c7-5-3-1-2-4(10-5)6(8)9/h1-3H,(H,8,9)/p-1
InChIKeyAUZCNXBFVCKKHV-UHFFFAOYSA-M
XLogP-1.00
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.09
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxopyran-2-carboxylate?
The IUPAC name of 6-oxopyran-2-carboxylate (CID 86308373) is 6-oxopyran-2-carboxylate.
What is the SMILES notation for 6-oxopyran-2-carboxylate?
The canonical SMILES for 6-oxopyran-2-carboxylate is O=C([O-])c1cccc(=O)o1.
What is the InChIKey of 6-oxopyran-2-carboxylate?
The InChIKey is AUZCNXBFVCKKHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4O4/c7-5-3-1-2-4(10-5)6(8)9/h1-3H,(H,8,9)/p-1.
What are the key properties of 6-oxopyran-2-carboxylate?
6-oxopyran-2-carboxylate has a molecular weight of 139.09 g/mol, XLogP of -1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxopyran-2-carboxylate is sourced from PubChem (CID 86308373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).