[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium

C11H7Br2INO2+ — CID 149068064

IUPAC[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium
SMILESO=C1C(Br)=C(Br)C(=O)N1Cc1cccc([IH+])c1
InChIInChI=1S/C11H7Br2INO2/c12-8-9(13)11(17)15(10(8)16)5-6-2-1-3-7(14)4-6/h1-4,14H,5H2/q+1
InChIKeyQNFSIICDQQRFGO-UHFFFAOYSA-N
MW471.89 g/mol
LogP-0.99
Rot. Bonds2

About [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium

[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium (PubChem CID 149068064) has the molecular formula C11H7Br2INO2+ and a molecular weight of 471.89 g/mol. Its IUPAC name is [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium.

Molecular Properties

Compound Name[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium
PubChem CID149068064
Molecular FormulaC11H7Br2INO2+
Molecular Weight471.89 g/mol
Exact Mass469.79
IUPAC Name[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium
SMILESO=C1C(Br)=C(Br)C(=O)N1Cc1cccc([IH+])c1
InChIInChI=1S/C11H7Br2INO2/c12-8-9(13)11(17)15(10(8)16)5-6-2-1-3-7(14)4-6/h1-4,14H,5H2/q+1
InChIKeyQNFSIICDQQRFGO-UHFFFAOYSA-N
XLogP-0.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium?
The IUPAC name of [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium (CID 149068064) is [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium.
What is the SMILES notation for [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium?
The canonical SMILES for [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium is O=C1C(Br)=C(Br)C(=O)N1Cc1cccc([IH+])c1.
What is the InChIKey of [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium?
The InChIKey is QNFSIICDQQRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2INO2/c12-8-9(13)11(17)15(10(8)16)5-6-2-1-3-7(14)4-6/h1-4,14H,5H2/q+1.
What are the key properties of [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium?
[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium has a molecular weight of 471.89 g/mol, XLogP of -0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium is sourced from PubChem (CID 149068064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).