1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione

C11H10BrNO2 — CID 107583735

IUPAC1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione
SMILESCc1cc(Br)cc(N2CC(=O)CC2=O)c1
InChIInChI=1S/C11H10BrNO2/c1-7-2-8(12)4-9(3-7)13-6-10(14)5-11(13)15/h2-4H,5-6H2,1H3
InChIKeyVPWAAENSXJHJFD-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.06
Rot. Bonds1

About 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione

1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione (PubChem CID 107583735) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione
PubChem CID107583735
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione
SMILESCc1cc(Br)cc(N2CC(=O)CC2=O)c1
InChIInChI=1S/C11H10BrNO2/c1-7-2-8(12)4-9(3-7)13-6-10(14)5-11(13)15/h2-4H,5-6H2,1H3
InChIKeyVPWAAENSXJHJFD-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione (CID 107583735) is 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione is Cc1cc(Br)cc(N2CC(=O)CC2=O)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione?
The InChIKey is VPWAAENSXJHJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7-2-8(12)4-9(3-7)13-6-10(14)5-11(13)15/h2-4H,5-6H2,1H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione?
1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione has a molecular weight of 268.11 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 107583735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).