3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H9BrClFN2O3 — CID 168557540

IUPAC3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Br)c(Cl)c2F)C(=O)N1CCO
InChIInChI=1S/C12H9BrClFN2O3/c13-6-1-2-7(11(15)10(6)14)16-8-5-9(19)17(3-4-18)12(8)20/h1-2,5,16,18H,3-4H2
InChIKeyKKZXRYRIHWGUTO-UHFFFAOYSA-N
MW363.57 g/mol
LogP1.90
Rot. Bonds4

About 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557540) has the molecular formula C12H9BrClFN2O3 and a molecular weight of 363.57 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557540
Molecular FormulaC12H9BrClFN2O3
Molecular Weight363.57 g/mol
Exact Mass361.95
IUPAC Name3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Br)c(Cl)c2F)C(=O)N1CCO
InChIInChI=1S/C12H9BrClFN2O3/c13-6-1-2-7(11(15)10(6)14)16-8-5-9(19)17(3-4-18)12(8)20/h1-2,5,16,18H,3-4H2
InChIKeyKKZXRYRIHWGUTO-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559117
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168558075
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557540) is 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Br)c(Cl)c2F)C(=O)N1CCO.
What is the InChIKey of 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is KKZXRYRIHWGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O3/c13-6-1-2-7(11(15)10(6)14)16-8-5-9(19)17(3-4-18)12(8)20/h1-2,5,16,18H,3-4H2.
What are the key properties of 3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 363.57 g/mol, XLogP of 1.90, 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-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).