(1,3-dioxo-2-benzofuran-5-yl) formate

C9H4O5 — CID 58151859

IUPAC(1,3-dioxo-2-benzofuran-5-yl) formate
SMILESO=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5/c10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h1-4H
InChIKeyKYVUPEUIOADIPG-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.53
Rot. Bonds2

About (1,3-dioxo-2-benzofuran-5-yl) formate

(1,3-dioxo-2-benzofuran-5-yl) formate (PubChem CID 58151859) has the molecular formula C9H4O5 and a molecular weight of 192.13 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-yl) formate.

Molecular Properties

Compound Name(1,3-dioxo-2-benzofuran-5-yl) formate
PubChem CID58151859
Molecular FormulaC9H4O5
Molecular Weight192.13 g/mol
Exact Mass192.01
IUPAC Name(1,3-dioxo-2-benzofuran-5-yl) formate
SMILESO=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5/c10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h1-4H
InChIKeyKYVUPEUIOADIPG-UHFFFAOYSA-N
XLogP0.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-yl) formate?
The IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) formate (CID 58151859) is (1,3-dioxo-2-benzofuran-5-yl) formate.
What is the SMILES notation for (1,3-dioxo-2-benzofuran-5-yl) formate?
The canonical SMILES for (1,3-dioxo-2-benzofuran-5-yl) formate is O=COc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of (1,3-dioxo-2-benzofuran-5-yl) formate?
The InChIKey is KYVUPEUIOADIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5/c10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h1-4H.
What are the key properties of (1,3-dioxo-2-benzofuran-5-yl) formate?
(1,3-dioxo-2-benzofuran-5-yl) formate has a molecular weight of 192.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2-benzofuran-5-yl) formate is sourced from PubChem (CID 58151859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).