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

C11H9BrN2O4 — CID 106695220

IUPAC3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(C2C(=O)NC(=O)C2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrN2O4/c1-5-2-3-6(7(4-5)14(17)18)8-9(12)11(16)13-10(8)15/h2-4,8-9H,1H3,(H,13,15,16)
InChIKeyQLYBOAPBQKQDEI-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.41
Rot. Bonds2

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

3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 106695220) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID106695220
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(C2C(=O)NC(=O)C2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrN2O4/c1-5-2-3-6(7(4-5)14(17)18)8-9(12)11(16)13-10(8)15/h2-4,8-9H,1H3,(H,13,15,16)
InChIKeyQLYBOAPBQKQDEI-UHFFFAOYSA-N
XLogP1.41
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.41
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-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695218
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
(2R)-2-(4-methyl-2-nitrophenyl)pyrrolidine
CID 66519018
1,4-dimethyl-2-nitrobenzene
CID 20849377
4-methyl-2-nitrophenolate
CID 6989903
sodium 4-methyl-2-nitrophenolate
CID 12989561
CID 155581188
CID 155581188
3-amino-6-methyl-1,3-dihydroindol-2-one
CID 71306235
3-chloro-4-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 106695027
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione (CID 106695220) is 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione is Cc1ccc(C2C(=O)NC(=O)C2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is QLYBOAPBQKQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-5-2-3-6(7(4-5)14(17)18)8-9(12)11(16)13-10(8)15/h2-4,8-9H,1H3,(H,13,15,16).
What are the key properties of 3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione?
3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 313.11 g/mol, XLogP of 1.41, 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-methyl-2-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 106695220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).