(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C25H13Br2NO7 — CID 58899073

IUPAC(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(Br)cc2Oc2cc(Br)ccc21
InChIInChI=1S/C25H13Br2NO7/c26-13-2-5-16-19(10-13)33-20-11-14(27)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-28-21(29)7-8-22(28)30/h1-6,9-11H,7-8H2
InChIKeyPSNWMXKMUOYXDY-UHFFFAOYSA-N
MW599.19 g/mol
LogP5.00
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 58899073) has the molecular formula C25H13Br2NO7 and a molecular weight of 599.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID58899073
Molecular FormulaC25H13Br2NO7
Molecular Weight599.19 g/mol
Exact Mass596.91
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(Br)cc2Oc2cc(Br)ccc21
InChIInChI=1S/C25H13Br2NO7/c26-13-2-5-16-19(10-13)33-20-11-14(27)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-28-21(29)7-8-22(28)30/h1-6,9-11H,7-8H2
InChIKeyPSNWMXKMUOYXDY-UHFFFAOYSA-N
XLogP5.00
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.19
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 58899073) is (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(Br)cc2Oc2cc(Br)ccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is PSNWMXKMUOYXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Br2NO7/c26-13-2-5-16-19(10-13)33-20-11-14(27)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-28-21(29)7-8-22(28)30/h1-6,9-11H,7-8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 599.19 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 58899073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).