3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione

C10H6BrClN2O4 — CID 106695218

IUPAC3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2[N+](=O)[O-])C1Br
InChIInChI=1S/C10H6BrClN2O4/c11-8-7(9(15)13-10(8)16)5-2-1-4(12)3-6(5)14(17)18/h1-3,7-8H,(H,13,15,16)
InChIKeyCMWJAGNXUXQUEF-UHFFFAOYSA-N
MW333.53 g/mol
LogP1.75
Rot. Bonds2

About 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione

3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 106695218) has the molecular formula C10H6BrClN2O4 and a molecular weight of 333.53 g/mol. Its IUPAC name is 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID106695218
Molecular FormulaC10H6BrClN2O4
Molecular Weight333.53 g/mol
Exact Mass331.92
IUPAC Name3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2[N+](=O)[O-])C1Br
InChIInChI=1S/C10H6BrClN2O4/c11-8-7(9(15)13-10(8)16)5-2-1-4(12)3-6(5)14(17)18/h1-3,7-8H,(H,13,15,16)
InChIKeyCMWJAGNXUXQUEF-UHFFFAOYSA-N
XLogP1.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 51.75
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-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 106695226
4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
CID 106695323
3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione
CID 106695235
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
3-bromo-4-(5-bromo-2-fluorophenyl)pyrrolidine-2,5-dione
CID 106695224
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
CID 58697900
CID 58697900
4-chloro-2-nitroaniline
CID 6979
(2S)-2-(5-chloro-2-nitrophenyl)aziridine
CID 55263842
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610468

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione (CID 106695218) is 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione is O=C1NC(=O)C(c2ccc(Cl)cc2[N+](=O)[O-])C1Br.
What is the InChIKey of 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is CMWJAGNXUXQUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN2O4/c11-8-7(9(15)13-10(8)16)5-2-1-4(12)3-6(5)14(17)18/h1-3,7-8H,(H,13,15,16).
What are the key properties of 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione?
3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 333.53 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 106695218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).