3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H9BrCl2N2O3 — CID 168558343

IUPAC3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)cc(Br)c2Cl)C(=O)N1CCO
InChIInChI=1S/C12H9BrCl2N2O3/c13-7-3-6(14)4-8(11(7)15)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2
InChIKeyTWRHYVGTICMRJS-UHFFFAOYSA-N
MW380.03 g/mol
LogP2.41
Rot. Bonds4

About 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558343) has the molecular formula C12H9BrCl2N2O3 and a molecular weight of 380.03 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558343
Molecular FormulaC12H9BrCl2N2O3
Molecular Weight380.03 g/mol
Exact Mass377.92
IUPAC Name3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)cc(Br)c2Cl)C(=O)N1CCO
InChIInChI=1S/C12H9BrCl2N2O3/c13-7-3-6(14)4-8(11(7)15)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2
InChIKeyTWRHYVGTICMRJS-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560593
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558343) is 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Cl)cc(Br)c2Cl)C(=O)N1CCO.
What is the InChIKey of 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is TWRHYVGTICMRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O3/c13-7-3-6(14)4-8(11(7)15)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2.
What are the key properties of 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 380.03 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).