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

C12H10BrClN2O3 — CID 168556535

IUPAC3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Cl)c(Br)c2)C(=O)N1CCO
InChIInChI=1S/C12H10BrClN2O3/c13-8-5-7(1-2-9(8)14)15-10-6-11(18)16(3-4-17)12(10)19/h1-2,5-6,15,17H,3-4H2
InChIKeyVTWQRVINDJXXKB-UHFFFAOYSA-N
MW345.58 g/mol
LogP1.76
Rot. Bonds4

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

3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556535) has the molecular formula C12H10BrClN2O3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556535
Molecular FormulaC12H10BrClN2O3
Molecular Weight345.58 g/mol
Exact Mass343.96
IUPAC Name3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Cl)c(Br)c2)C(=O)N1CCO
InChIInChI=1S/C12H10BrClN2O3/c13-8-5-7(1-2-9(8)14)15-10-6-11(18)16(3-4-17)12(10)19/h1-2,5-6,15,17H,3-4H2
InChIKeyVTWQRVINDJXXKB-UHFFFAOYSA-N
XLogP1.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168558075
3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557623
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559648

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556535) is 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Cl)c(Br)c2)C(=O)N1CCO.
What is the InChIKey of 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is VTWQRVINDJXXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O3/c13-8-5-7(1-2-9(8)14)15-10-6-11(18)16(3-4-17)12(10)19/h1-2,5-6,15,17H,3-4H2.
What are the key properties of 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 345.58 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).