1,3-dioxo-2-benzofuran-5-carboxylic acid

C9H4O5 — CID 11089

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)
InChIKeySRPWOOOHEPICQU-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.70
Rot. Bonds1

About 1,3-dioxo-2-benzofuran-5-carboxylic acid

1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 11089) has the molecular formula C9H4O5 and a molecular weight of 192.13 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID11089
Molecular FormulaC9H4O5
Molecular Weight192.13 g/mol
Exact Mass192.01
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)
InChIKeySRPWOOOHEPICQU-UHFFFAOYSA-N
XLogP0.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 11089) is 1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is SRPWOOOHEPICQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11).
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid?
1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 192.13 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 11089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).