2,2-dihydroxyindene-1,3-dione

C9H6O4 — CID 10236

IUPAC2,2-dihydroxyindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(O)O
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H
InChIKeyFEMOMIGRRWSMCU-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.25
Rot. Bonds

About 2,2-dihydroxyindene-1,3-dione

2,2-dihydroxyindene-1,3-dione (PubChem CID 10236) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2,2-dihydroxyindene-1,3-dione.

Molecular Properties

Compound Name2,2-dihydroxyindene-1,3-dione
PubChem CID10236
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name2,2-dihydroxyindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(O)O
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H
InChIKeyFEMOMIGRRWSMCU-UHFFFAOYSA-N
XLogP-0.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyindene-1,3-dione?
The IUPAC name of 2,2-dihydroxyindene-1,3-dione (CID 10236) is 2,2-dihydroxyindene-1,3-dione.
What is the SMILES notation for 2,2-dihydroxyindene-1,3-dione?
The canonical SMILES for 2,2-dihydroxyindene-1,3-dione is O=C1c2ccccc2C(=O)C1(O)O.
What is the InChIKey of 2,2-dihydroxyindene-1,3-dione?
The InChIKey is FEMOMIGRRWSMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H.
What are the key properties of 2,2-dihydroxyindene-1,3-dione?
2,2-dihydroxyindene-1,3-dione has a molecular weight of 178.14 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyindene-1,3-dione is sourced from PubChem (CID 10236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).