3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione

C12H11Br2NO4 — CID 134862911

IUPAC3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CC2CC(=O)NC2=O)c(Br)c(Br)c1O
InChIInChI=1S/C12H11Br2NO4/c1-19-7-3-5(9(13)10(14)11(7)17)2-6-4-8(16)15-12(6)18/h3,6,17H,2,4H2,1H3,(H,15,16,18)
InChIKeyPZPNGWAGNVDYES-UHFFFAOYSA-N
MW393.03 g/mol
LogP2.13
Rot. Bonds3

About 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione

3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 134862911) has the molecular formula C12H11Br2NO4 and a molecular weight of 393.03 g/mol. Its IUPAC name is 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID134862911
Molecular FormulaC12H11Br2NO4
Molecular Weight393.03 g/mol
Exact Mass390.91
IUPAC Name3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CC2CC(=O)NC2=O)c(Br)c(Br)c1O
InChIInChI=1S/C12H11Br2NO4/c1-19-7-3-5(9(13)10(14)11(7)17)2-6-4-8(16)15-12(6)18/h3,6,17H,2,4H2,1H3,(H,15,16,18)
InChIKeyPZPNGWAGNVDYES-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.03
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 134862911) is 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione is COc1cc(CC2CC(=O)NC2=O)c(Br)c(Br)c1O.
What is the InChIKey of 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is PZPNGWAGNVDYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO4/c1-19-7-3-5(9(13)10(14)11(7)17)2-6-4-8(16)15-12(6)18/h3,6,17H,2,4H2,1H3,(H,15,16,18).
What are the key properties of 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 393.03 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134862911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).