3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione

C11H7BrFNO2 — CID 77039965

IUPAC3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2ccc(F)c(Br)c2)C(=O)N1
InChIInChI=1S/C11H7BrFNO2/c12-8-4-6(1-2-9(8)13)3-7-5-10(15)14-11(7)16/h1-4H,5H2,(H,14,15,16)
InChIKeyVCOVJWQHWQZWRB-UHFFFAOYSA-N
MW284.08 g/mol
LogP2.02
Rot. Bonds1

About 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione

3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 77039965) has the molecular formula C11H7BrFNO2 and a molecular weight of 284.08 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID77039965
Molecular FormulaC11H7BrFNO2
Molecular Weight284.08 g/mol
Exact Mass282.96
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2ccc(F)c(Br)c2)C(=O)N1
InChIInChI=1S/C11H7BrFNO2/c12-8-4-6(1-2-9(8)13)3-7-5-10(15)14-11(7)16/h1-4H,5H2,(H,14,15,16)
InChIKeyVCOVJWQHWQZWRB-UHFFFAOYSA-N
XLogP2.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione (CID 77039965) is 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2ccc(F)c(Br)c2)C(=O)N1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is VCOVJWQHWQZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO2/c12-8-4-6(1-2-9(8)13)3-7-5-10(15)14-11(7)16/h1-4H,5H2,(H,14,15,16).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione?
3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 284.08 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77039965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).