3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C11H6BrF3N2O4 — CID 106695226

IUPAC3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1Br
InChIInChI=1S/C11H6BrF3N2O4/c12-8-7(9(18)16-10(8)19)5-2-1-4(11(13,14)15)3-6(5)17(20)21/h1-3,7-8H,(H,16,18,19)
InChIKeyHOVPKTJPLSAMQA-UHFFFAOYSA-N
MW367.08 g/mol
LogP2.12
Rot. Bonds2

About 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 106695226) has the molecular formula C11H6BrF3N2O4 and a molecular weight of 367.08 g/mol. Its IUPAC name is 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID106695226
Molecular FormulaC11H6BrF3N2O4
Molecular Weight367.08 g/mol
Exact Mass365.95
IUPAC Name3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1Br
InChIInChI=1S/C11H6BrF3N2O4/c12-8-7(9(18)16-10(8)19)5-2-1-4(11(13,14)15)3-6(5)17(20)21/h1-3,7-8H,(H,16,18,19)
InChIKeyHOVPKTJPLSAMQA-UHFFFAOYSA-N
XLogP2.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695220
3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695218
3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione
CID 106695235
4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
CID 162753158
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
1-nitro-7-(trifluoromethyl)-9H-carbazole
CID 68927273
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 106695226) is 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1NC(=O)C(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1Br.
What is the InChIKey of 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is HOVPKTJPLSAMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O4/c12-8-7(9(18)16-10(8)19)5-2-1-4(11(13,14)15)3-6(5)17(20)21/h1-3,7-8H,(H,16,18,19).
What are the key properties of 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 367.08 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 106695226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).