2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate

C12H10O5 — CID 175552750

IUPAC2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
SMILESCC(=O)OCCc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H10O5/c1-7(13)16-5-4-8-2-3-9-10(6-8)12(15)17-11(9)14/h2-3,6H,4-5H2,1H3
InChIKeyZCUCKHPRZFBHIW-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.10
Rot. Bonds3

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

2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate (PubChem CID 175552750) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
PubChem CID175552750
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
SMILESCC(=O)OCCc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H10O5/c1-7(13)16-5-4-8-2-3-9-10(6-8)12(15)17-11(9)14/h2-3,6H,4-5H2,1H3
InChIKeyZCUCKHPRZFBHIW-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate?
The IUPAC name of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate (CID 175552750) is 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate.
What is the SMILES notation for 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate?
The canonical SMILES for 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate is CC(=O)OCCc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate?
The InChIKey is ZCUCKHPRZFBHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-7(13)16-5-4-8-2-3-9-10(6-8)12(15)17-11(9)14/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate?
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate has a molecular weight of 234.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate is sourced from PubChem (CID 175552750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).