1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione

C12H12BrClIN3O6 — CID 159582577

IUPAC1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Br.O=C1CCC(=O)N1Cl.O=C1CCC(=O)N1I
InChIInChI=1S/C4H4BrNO2.C4H4ClNO2.C4H4INO2/c3*5-6-3(7)1-2-4(6)8/h3*1-2H2
InChIKeyMJFATPNQGWZEJD-UHFFFAOYSA-N
MW536.50 g/mol
LogP1.22
Rot. Bonds

About 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione

1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione (PubChem CID 159582577) has the molecular formula C12H12BrClIN3O6 and a molecular weight of 536.50 g/mol. Its IUPAC name is 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione
PubChem CID159582577
Molecular FormulaC12H12BrClIN3O6
Molecular Weight536.50 g/mol
Exact Mass534.86
IUPAC Name1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Br.O=C1CCC(=O)N1Cl.O=C1CCC(=O)N1I
InChIInChI=1S/C4H4BrNO2.C4H4ClNO2.C4H4INO2/c3*5-6-3(7)1-2-4(6)8/h3*1-2H2
InChIKeyMJFATPNQGWZEJD-UHFFFAOYSA-N
XLogP1.22
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-bromopyrrolidine-2,5-dione;hydroiodide
CID 172714463
1-bromopyrrolidine-2,5-dione;λ2-stannane
CID 174907562
1-bromopyrrolidine-2,5-dione;propan-2-one
CID 23350280
1-aminopyrrolidine-2,5-dione;1-bromopyrrolidine-2,5-dione;hydrochloride
CID 158728774
sodium;hydrogen sulfite;1-iodopyrrolidine-2,5-dione
CID 175003776
1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide
CID 175123827
bis(1-chloropyrrolidine-2,5-dione);tetraphenylphosphanium;chloride
CID 139036724
lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate
CID 174924188
1-bromopyrrolidine-2,5-dione;2-pyridin-2-ylpyridine
CID 174842042
3-bromopyrazolo[1,5-a]pyridine;1-bromopyrrolidine-2,5-dione
CID 159601525
4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione
CID 175371153
silver;1-iodopyrrolidine-2,5-dione;pyrrolidine-2,5-dione;trifluoromethanesulfonate
CID 174737043

Frequently Asked Questions

What is the IUPAC name of 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione?
The IUPAC name of 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione (CID 159582577) is 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione.
What is the SMILES notation for 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione?
The canonical SMILES for 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione is O=C1CCC(=O)N1Br.O=C1CCC(=O)N1Cl.O=C1CCC(=O)N1I.
What is the InChIKey of 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione?
The InChIKey is MJFATPNQGWZEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNO2.C4H4ClNO2.C4H4INO2/c3*5-6-3(7)1-2-4(6)8/h3*1-2H2.
What are the key properties of 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione?
1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione has a molecular weight of 536.50 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione is sourced from PubChem (CID 159582577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).