3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H9BrF3N3O6 — CID 168556489

IUPAC3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Br)cc(OC(F)(F)F)cc2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C13H9BrF3N3O6/c14-7-3-6(26-13(15,16)17)4-9(20(24)25)11(7)18-8-5-10(22)19(1-2-21)12(8)23/h3-5,18,21H,1-2H2
InChIKeyUOCCDAMKWJUGAT-UHFFFAOYSA-N
MW440.13 g/mol
LogP1.91
Rot. Bonds6

About 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556489) has the molecular formula C13H9BrF3N3O6 and a molecular weight of 440.13 g/mol. Its IUPAC name is 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556489
Molecular FormulaC13H9BrF3N3O6
Molecular Weight440.13 g/mol
Exact Mass438.96
IUPAC Name3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Br)cc(OC(F)(F)F)cc2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C13H9BrF3N3O6/c14-7-3-6(26-13(15,16)17)4-9(20(24)25)11(7)18-8-5-10(22)19(1-2-21)12(8)23/h3-5,18,21H,1-2H2
InChIKeyUOCCDAMKWJUGAT-UHFFFAOYSA-N
XLogP1.91
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.13
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557414
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557661
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-(2-chloro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556270
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556489) is 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2c(Br)cc(OC(F)(F)F)cc2[N+](=O)[O-])C(=O)N1CCO.
What is the InChIKey of 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is UOCCDAMKWJUGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O6/c14-7-3-6(26-13(15,16)17)4-9(20(24)25)11(7)18-8-5-10(22)19(1-2-21)12(8)23/h3-5,18,21H,1-2H2.
What are the key properties of 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 440.13 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).