1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide

C9H12Br3IN2O2 — CID 175123827

IUPAC1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide
SMILESBr.Br.Br.O=C1CCC(=O)N1I.c1ccncc1
InChIInChI=1S/C5H5N.C4H4INO2.3BrH/c1-2-4-6-5-3-1;5-6-3(7)1-2-4(6)8;;;/h1-5H;1-2H2;3*1H
InChIKeyKOFRODHDSRVMFN-UHFFFAOYSA-N
MW546.82 g/mol
LogP3.30
Rot. Bonds

About 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide

1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide (PubChem CID 175123827) has the molecular formula C9H12Br3IN2O2 and a molecular weight of 546.82 g/mol. Its IUPAC name is 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide.

Molecular Properties

Compound Name1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide
PubChem CID175123827
Molecular FormulaC9H12Br3IN2O2
Molecular Weight546.82 g/mol
Exact Mass543.75
IUPAC Name1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide
SMILESBr.Br.Br.O=C1CCC(=O)N1I.c1ccncc1
InChIInChI=1S/C5H5N.C4H4INO2.3BrH/c1-2-4-6-5-3-1;5-6-3(7)1-2-4(6)8;;;/h1-5H;1-2H2;3*1H
InChIKeyKOFRODHDSRVMFN-UHFFFAOYSA-N
XLogP3.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide?
The IUPAC name of 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide (CID 175123827) is 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide.
What is the SMILES notation for 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide?
The canonical SMILES for 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide is Br.Br.Br.O=C1CCC(=O)N1I.c1ccncc1.
What is the InChIKey of 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide?
The InChIKey is KOFRODHDSRVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H4INO2.3BrH/c1-2-4-6-5-3-1;5-6-3(7)1-2-4(6)8;;;/h1-5H;1-2H2;3*1H.
What are the key properties of 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide?
1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide has a molecular weight of 546.82 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide is sourced from PubChem (CID 175123827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).