4,6-dihydroxy-2-benzofuran-1,3-dione

C8H4O5 — CID 102318969

IUPAC4,6-dihydroxy-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(O)cc(O)cc21
InChIInChI=1S/C8H4O5/c9-3-1-4-6(5(10)2-3)8(12)13-7(4)11/h1-2,9-10H
InChIKeyBRBZJDOIGYMOKS-UHFFFAOYSA-N
MW180.11 g/mol
LogP0.41
Rot. Bonds

About 4,6-dihydroxy-2-benzofuran-1,3-dione

4,6-dihydroxy-2-benzofuran-1,3-dione (PubChem CID 102318969) has the molecular formula C8H4O5 and a molecular weight of 180.11 g/mol. Its IUPAC name is 4,6-dihydroxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,6-dihydroxy-2-benzofuran-1,3-dione
PubChem CID102318969
Molecular FormulaC8H4O5
Molecular Weight180.11 g/mol
Exact Mass180.01
IUPAC Name4,6-dihydroxy-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(O)cc(O)cc21
InChIInChI=1S/C8H4O5/c9-3-1-4-6(5(10)2-3)8(12)13-7(4)11/h1-2,9-10H
InChIKeyBRBZJDOIGYMOKS-UHFFFAOYSA-N
XLogP0.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 11265324
5,7-dihydroxynaphthalene-1,4-dione
CID 605368
5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione
CID 15983230
bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
CID 58823072
5-hydroxynaphtho[2,1-e][2]benzofuran-1,3-dione
CID 11402825
(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
CID 51693001
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 57145576
6-bromo-4-fluoro-2-benzofuran-1,3-dione
CID 162731905
benzene;5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 143992142
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
2,9-dichloro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 11974757
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-benzofuran-1,3-dione?
The IUPAC name of 4,6-dihydroxy-2-benzofuran-1,3-dione (CID 102318969) is 4,6-dihydroxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,6-dihydroxy-2-benzofuran-1,3-dione?
The canonical SMILES for 4,6-dihydroxy-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(O)cc(O)cc21.
What is the InChIKey of 4,6-dihydroxy-2-benzofuran-1,3-dione?
The InChIKey is BRBZJDOIGYMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O5/c9-3-1-4-6(5(10)2-3)8(12)13-7(4)11/h1-2,9-10H.
What are the key properties of 4,6-dihydroxy-2-benzofuran-1,3-dione?
4,6-dihydroxy-2-benzofuran-1,3-dione has a molecular weight of 180.11 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 102318969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).