3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione

C11H9BrClNO2 — CID 106694895

IUPAC3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione
SMILESCc1cc(C2C(=O)NC(=O)C2Cl)ccc1Br
InChIInChI=1S/C11H9BrClNO2/c1-5-4-6(2-3-7(5)12)8-9(13)11(16)14-10(8)15/h2-4,8-9H,1H3,(H,14,15,16)
InChIKeyWRJUOAMJWJIRIS-UHFFFAOYSA-N
MW302.56 g/mol
LogP2.10
Rot. Bonds1

About 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione

3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione (PubChem CID 106694895) has the molecular formula C11H9BrClNO2 and a molecular weight of 302.56 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione
PubChem CID106694895
Molecular FormulaC11H9BrClNO2
Molecular Weight302.56 g/mol
Exact Mass300.95
IUPAC Name3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione
SMILESCc1cc(C2C(=O)NC(=O)C2Cl)ccc1Br
InChIInChI=1S/C11H9BrClNO2/c1-5-4-6(2-3-7(5)12)8-9(13)11(16)14-10(8)15/h2-4,8-9H,1H3,(H,14,15,16)
InChIKeyWRJUOAMJWJIRIS-UHFFFAOYSA-N
XLogP2.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-bromo-3-methylphenyl)-1,4-dihydroimidazol-5-one
CID 82997865
3-chloro-4-(4-iodophenyl)pyrrolidine-2,5-dione
CID 106695059
3-chloro-4-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 106695027
3-chloro-4-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 106694890
3-chloro-4-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 106694879
3-chloro-4-(5-fluoro-2-methylphenyl)pyrrolidine-2,5-dione
CID 106695025
3-[3-bromo-5-(trifluoromethyl)phenyl]-4-chloropyrrolidine-2,5-dione
CID 106695089
3-chloro-4-(2,6-difluoro-3-methylphenyl)pyrrolidine-2,5-dione
CID 106695138
5-(3-bromo-4-methylphenyl)imidazolidine-2,4-dione
CID 105401742
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10269988
10-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142660493
3-(2-bromo-3-chlorophenyl)-4-chloropyrrolidine-2,5-dione
CID 106695184

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione (CID 106694895) is 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione is Cc1cc(C2C(=O)NC(=O)C2Cl)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione?
The InChIKey is WRJUOAMJWJIRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO2/c1-5-4-6(2-3-7(5)12)8-9(13)11(16)14-10(8)15/h2-4,8-9H,1H3,(H,14,15,16).
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione?
3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione has a molecular weight of 302.56 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-chloropyrrolidine-2,5-dione is sourced from PubChem (CID 106694895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).