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

C14H14Br2N2O3 — CID 168556527

IUPAC3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1
InChIInChI=1S/C14H14Br2N2O3/c1-2-8-5-9(15)13(10(16)6-8)17-11-7-12(20)18(3-4-19)14(11)21/h5-7,17,19H,2-4H2,1H3
InChIKeyORRWTHLOOBLDFT-UHFFFAOYSA-N
MW418.09 g/mol
LogP2.43
Rot. Bonds5

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

3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556527) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556527
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1
InChIInChI=1S/C14H14Br2N2O3/c1-2-8-5-9(15)13(10(16)6-8)17-11-7-12(20)18(3-4-19)14(11)21/h5-7,17,19H,2-4H2,1H3
InChIKeyORRWTHLOOBLDFT-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 52.43
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

3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560248
3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556250
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
CID 168557094
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
CID 168559553

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556527) is 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCc1cc(Br)c(NC2=CC(=O)N(CCO)C2=O)c(Br)c1.
What is the InChIKey of 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ORRWTHLOOBLDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-2-8-5-9(15)13(10(16)6-8)17-11-7-12(20)18(3-4-19)14(11)21/h5-7,17,19H,2-4H2,1H3.
What are the key properties of 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 418.09 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).