2,5-dihydroxyindene-1,3-dione

C9H6O4 — CID 139638002

IUPAC2,5-dihydroxyindene-1,3-dione
SMILESO=C1c2ccc(O)cc2C(=O)C1O
InChIInChI=1S/C9H6O4/c10-4-1-2-5-6(3-4)8(12)9(13)7(5)11/h1-3,9-10,13H
InChIKeyIEBSULMRIFURQR-UHFFFAOYSA-N
MW178.14 g/mol
LogP0.13
Rot. Bonds

About 2,5-dihydroxyindene-1,3-dione

2,5-dihydroxyindene-1,3-dione (PubChem CID 139638002) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2,5-dihydroxyindene-1,3-dione.

Molecular Properties

Compound Name2,5-dihydroxyindene-1,3-dione
PubChem CID139638002
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name2,5-dihydroxyindene-1,3-dione
SMILESO=C1c2ccc(O)cc2C(=O)C1O
InChIInChI=1S/C9H6O4/c10-4-1-2-5-6(3-4)8(12)9(13)7(5)11/h1-3,9-10,13H
InChIKeyIEBSULMRIFURQR-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
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'}

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Related Compounds

6,10-dihydroxy-10H-phenanthren-9-one
CID 156704624
2-hydroxyindene-1,3-dione
CID 10219583
2,6,10-trihydroxy-10H-anthracen-9-one
CID 143428486
2-butanoyl-5-hydroxyindene-1,3-dione
CID 163236504
5-hydroxy-2-(4-methoxyphenyl)indene-1,3-dione
CID 22600577
5,13-dihydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-8,10-dione
CID 167616172
2-hydroxyanthracene-9,10-dione
CID 11796
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
CID 86718674
3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
6,15-dihydroxy-2,11-dimethylpentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene-9,18-dione
CID 148909136
2-bromo-5-hydroxy-2,3-dihydroinden-1-one
CID 71600332
(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione
CID 139424925

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxyindene-1,3-dione?
The IUPAC name of 2,5-dihydroxyindene-1,3-dione (CID 139638002) is 2,5-dihydroxyindene-1,3-dione.
What is the SMILES notation for 2,5-dihydroxyindene-1,3-dione?
The canonical SMILES for 2,5-dihydroxyindene-1,3-dione is O=C1c2ccc(O)cc2C(=O)C1O.
What is the InChIKey of 2,5-dihydroxyindene-1,3-dione?
The InChIKey is IEBSULMRIFURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-4-1-2-5-6(3-4)8(12)9(13)7(5)11/h1-3,9-10,13H.
What are the key properties of 2,5-dihydroxyindene-1,3-dione?
2,5-dihydroxyindene-1,3-dione has a molecular weight of 178.14 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxyindene-1,3-dione is sourced from PubChem (CID 139638002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).