4-oxochromene-6-carboxylate

C10H5O4- — CID 86688023

IUPAC4-oxochromene-6-carboxylate
SMILESO=C([O-])c1ccc2occc(=O)c2c1
InChIInChI=1S/C10H6O4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H,(H,12,13)/p-1
InChIKeyUWMYLUKUURIJON-UHFFFAOYSA-M
MW189.15 g/mol
LogP0.16
Rot. Bonds1

About 4-oxochromene-6-carboxylate

4-oxochromene-6-carboxylate (PubChem CID 86688023) has the molecular formula C10H5O4- and a molecular weight of 189.15 g/mol. Its IUPAC name is 4-oxochromene-6-carboxylate.

Molecular Properties

Compound Name4-oxochromene-6-carboxylate
PubChem CID86688023
Molecular FormulaC10H5O4-
Molecular Weight189.15 g/mol
Exact Mass189.02
IUPAC Name4-oxochromene-6-carboxylate
SMILESO=C([O-])c1ccc2occc(=O)c2c1
InChIInChI=1S/C10H6O4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H,(H,12,13)/p-1
InChIKeyUWMYLUKUURIJON-UHFFFAOYSA-M
XLogP0.16
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxochromene-6-carboxylate?
The IUPAC name of 4-oxochromene-6-carboxylate (CID 86688023) is 4-oxochromene-6-carboxylate.
What is the SMILES notation for 4-oxochromene-6-carboxylate?
The canonical SMILES for 4-oxochromene-6-carboxylate is O=C([O-])c1ccc2occc(=O)c2c1.
What is the InChIKey of 4-oxochromene-6-carboxylate?
The InChIKey is UWMYLUKUURIJON-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6O4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H,(H,12,13)/p-1.
What are the key properties of 4-oxochromene-6-carboxylate?
4-oxochromene-6-carboxylate has a molecular weight of 189.15 g/mol, XLogP of 0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxochromene-6-carboxylate is sourced from PubChem (CID 86688023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).