3,3a-dihydro-2-benzofuran-1,4-dione

C8H6O3 — CID 67710167

IUPAC3,3a-dihydro-2-benzofuran-1,4-dione
SMILESO=C1OCC2C(=O)C=CC=C12
InChIInChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,6H,4H2
InChIKeyHOWVDJGEQIIWBX-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.22
Rot. Bonds

About 3,3a-dihydro-2-benzofuran-1,4-dione

3,3a-dihydro-2-benzofuran-1,4-dione (PubChem CID 67710167) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 3,3a-dihydro-2-benzofuran-1,4-dione.

Molecular Properties

Compound Name3,3a-dihydro-2-benzofuran-1,4-dione
PubChem CID67710167
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name3,3a-dihydro-2-benzofuran-1,4-dione
SMILESO=C1OCC2C(=O)C=CC=C12
InChIInChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,6H,4H2
InChIKeyHOWVDJGEQIIWBX-UHFFFAOYSA-N
XLogP0.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3a-dihydro-2-benzofuran-1,4-dione?
The IUPAC name of 3,3a-dihydro-2-benzofuran-1,4-dione (CID 67710167) is 3,3a-dihydro-2-benzofuran-1,4-dione.
What is the SMILES notation for 3,3a-dihydro-2-benzofuran-1,4-dione?
The canonical SMILES for 3,3a-dihydro-2-benzofuran-1,4-dione is O=C1OCC2C(=O)C=CC=C12.
What is the InChIKey of 3,3a-dihydro-2-benzofuran-1,4-dione?
The InChIKey is HOWVDJGEQIIWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,6H,4H2.
What are the key properties of 3,3a-dihydro-2-benzofuran-1,4-dione?
3,3a-dihydro-2-benzofuran-1,4-dione has a molecular weight of 150.13 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a-dihydro-2-benzofuran-1,4-dione is sourced from PubChem (CID 67710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).