2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid

C7H6O4 — CID 67381597

IUPAC2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C1C=CC(O)=C(C(=O)O)C1
InChIInChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-2,9H,3H2,(H,10,11)
InChIKeyJDTHWCNZIYPTEF-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.41
Rot. Bonds1

About 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid

2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67381597) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67381597
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C1C=CC(O)=C(C(=O)O)C1
InChIInChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-2,9H,3H2,(H,10,11)
InChIKeyJDTHWCNZIYPTEF-UHFFFAOYSA-N
XLogP0.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 67381597) is 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is O=C1C=CC(O)=C(C(=O)O)C1.
What is the InChIKey of 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JDTHWCNZIYPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-2,9H,3H2,(H,10,11).
What are the key properties of 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67381597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).