3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione

C13H11Br2NO2 — CID 14349492

IUPAC3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione
SMILESCCc1cccc(C)c1N1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C13H11Br2NO2/c1-3-8-6-4-5-7(2)11(8)16-12(17)9(14)10(15)13(16)18/h4-6H,3H2,1-2H3
InChIKeySGRUAPHBWZEESY-UHFFFAOYSA-N
MW373.04 g/mol
LogP3.43
Rot. Bonds2

About 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione

3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione (PubChem CID 14349492) has the molecular formula C13H11Br2NO2 and a molecular weight of 373.04 g/mol. Its IUPAC name is 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione
PubChem CID14349492
Molecular FormulaC13H11Br2NO2
Molecular Weight373.04 g/mol
Exact Mass370.92
IUPAC Name3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione
SMILESCCc1cccc(C)c1N1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C13H11Br2NO2/c1-3-8-6-4-5-7(2)11(8)16-12(17)9(14)10(15)13(16)18/h4-6H,3H2,1-2H3
InChIKeySGRUAPHBWZEESY-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.04
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-6-methylphenyl)-5-hydroxyisoindole-1,3-dione
CID 86159842
(3E)-3-[(1E)-3,8-bis(2-ethyl-6-methylphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2-oxoindol-3-ylidene]-2,7-dihydroindolo[7,6-g]indol-6-ylidene]-1-(2-ethyl-6-methylphenyl)indol-2-one
CID 146564027
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118026382
1-(2-ethyl-6-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946102
3,8-bis(2-ethyl-6-methylphenyl)-1-prop-1-enyl-3,8-phenanthroline-2,4,7,9-tetrone
CID 123557471
1-(2-ethyl-6-methylphenyl)azetidin-3-amine
CID 117002804
6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 89274066
3-(2-ethyl-6-methylphenyl)-2H-phthalazine-1,4-dione
CID 624424
4-amino-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 70493572
5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
CID 13245428

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione (CID 14349492) is 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione is CCc1cccc(C)c1N1C(=O)C(Br)=C(Br)C1=O.
What is the InChIKey of 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione?
The InChIKey is SGRUAPHBWZEESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO2/c1-3-8-6-4-5-7(2)11(8)16-12(17)9(14)10(15)13(16)18/h4-6H,3H2,1-2H3.
What are the key properties of 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione?
3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione has a molecular weight of 373.04 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 14349492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).