3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H8BrF2IN2O3 — CID 168558956

IUPAC3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(Br)c(F)c2I)C(=O)N1CCO
InChIInChI=1S/C12H8BrF2IN2O3/c13-9-5(14)3-6(11(16)10(9)15)17-7-4-8(20)18(1-2-19)12(7)21/h3-4,17,19H,1-2H2
InChIKeyCZWXZVOACXCTAL-UHFFFAOYSA-N
MW473.01 g/mol
LogP1.99
Rot. Bonds4

About 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558956) has the molecular formula C12H8BrF2IN2O3 and a molecular weight of 473.01 g/mol. Its IUPAC name is 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558956
Molecular FormulaC12H8BrF2IN2O3
Molecular Weight473.01 g/mol
Exact Mass471.87
IUPAC Name3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(Br)c(F)c2I)C(=O)N1CCO
InChIInChI=1S/C12H8BrF2IN2O3/c13-9-5(14)3-6(11(16)10(9)15)17-7-4-8(20)18(1-2-19)12(7)21/h3-4,17,19H,1-2H2
InChIKeyCZWXZVOACXCTAL-UHFFFAOYSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.01
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557414
3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 168559933
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559117
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558956) is 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(F)c(Br)c(F)c2I)C(=O)N1CCO.
What is the InChIKey of 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is CZWXZVOACXCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2IN2O3/c13-9-5(14)3-6(11(16)10(9)15)17-7-4-8(20)18(1-2-19)12(7)21/h3-4,17,19H,1-2H2.
What are the key properties of 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 473.01 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).