6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid

C7H4O5 — CID 70018136

IUPAC6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C7H4O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8H,(H,11,12)
InChIKeySGMMSHGREFDBLB-UHFFFAOYSA-N
MW168.10 g/mol
LogP-0.41
Rot. Bonds1

About 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid

6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70018136) has the molecular formula C7H4O5 and a molecular weight of 168.10 g/mol. Its IUPAC name is 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70018136
Molecular FormulaC7H4O5
Molecular Weight168.10 g/mol
Exact Mass168.01
IUPAC Name6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C7H4O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8H,(H,11,12)
InChIKeySGMMSHGREFDBLB-UHFFFAOYSA-N
XLogP-0.41
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.10
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid (CID 70018136) is 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(=O)C(=O)C=C1O.
What is the InChIKey of 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is SGMMSHGREFDBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8H,(H,11,12).
What are the key properties of 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid?
6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 168.10 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70018136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).