3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H11Br2ClN2O3 — CID 168557091

IUPAC3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1Cl
InChIInChI=1S/C13H11Br2ClN2O3/c1-6-4-7(14)12(10(15)11(6)16)17-8-5-9(20)18(2-3-19)13(8)21/h4-5,17,19H,2-3H2,1H3
InChIKeyKDFDXYNIZIFIHZ-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.83
Rot. Bonds4

About 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557091) has the molecular formula C13H11Br2ClN2O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557091
Molecular FormulaC13H11Br2ClN2O3
Molecular Weight438.50 g/mol
Exact Mass435.88
IUPAC Name3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1Cl
InChIInChI=1S/C13H11Br2ClN2O3/c1-6-4-7(14)12(10(15)11(6)16)17-8-5-9(20)18(2-3-19)13(8)21/h4-5,17,19H,2-3H2,1H3
InChIKeyKDFDXYNIZIFIHZ-UHFFFAOYSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.83
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-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560248
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
CID 168557094
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557091) is 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1Cl.
What is the InChIKey of 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is KDFDXYNIZIFIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClN2O3/c1-6-4-7(14)12(10(15)11(6)16)17-8-5-9(20)18(2-3-19)13(8)21/h4-5,17,19H,2-3H2,1H3.
What are the key properties of 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 438.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).