1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione

C14H9NO5 — CID 54030521

IUPAC1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2ccc3c(c2)C(=O)OC3=O)C1=O
InChIInChI=1S/C14H9NO5/c1-6-7(2)12(17)15(11(6)16)8-3-4-9-10(5-8)14(19)20-13(9)18/h3-5H,1-2H3
InChIKeyLFGKAEAJIUPARB-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.21
Rot. Bonds1

About 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione

1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 54030521) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID54030521
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2ccc3c(c2)C(=O)OC3=O)C1=O
InChIInChI=1S/C14H9NO5/c1-6-7(2)12(17)15(11(6)16)8-3-4-9-10(5-8)14(19)20-13(9)18/h3-5H,1-2H3
InChIKeyLFGKAEAJIUPARB-UHFFFAOYSA-N
XLogP1.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione (CID 54030521) is 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(c2ccc3c(c2)C(=O)OC3=O)C1=O.
What is the InChIKey of 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is LFGKAEAJIUPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c1-6-7(2)12(17)15(11(6)16)8-3-4-9-10(5-8)14(19)20-13(9)18/h3-5H,1-2H3.
What are the key properties of 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione?
1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 271.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 54030521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).