5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

C16H11BrN2O8 — CID 154438503

IUPAC5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(N2C(=O)CCC2=O)c(Br)c1N1C(=O)CCC1=O
InChIInChI=1S/C16H11BrN2O8/c17-12-13(18-8(20)1-2-9(18)21)6(15(24)25)5-7(16(26)27)14(12)19-10(22)3-4-11(19)23/h5H,1-4H2,(H,24,25)(H,26,27)
InChIKeyKNZYHBKFWWFGCW-UHFFFAOYSA-N
MW439.17 g/mol
LogP1.15
Rot. Bonds4

About 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 154438503) has the molecular formula C16H11BrN2O8 and a molecular weight of 439.17 g/mol. Its IUPAC name is 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID154438503
Molecular FormulaC16H11BrN2O8
Molecular Weight439.17 g/mol
Exact Mass437.97
IUPAC Name5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(N2C(=O)CCC2=O)c(Br)c1N1C(=O)CCC1=O
InChIInChI=1S/C16H11BrN2O8/c17-12-13(18-8(20)1-2-9(18)21)6(15(24)25)5-7(16(26)27)14(12)19-10(22)3-4-11(19)23/h5H,1-4H2,(H,24,25)(H,26,27)
InChIKeyKNZYHBKFWWFGCW-UHFFFAOYSA-N
XLogP1.15
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (CID 154438503) is 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(N2C(=O)CCC2=O)c(Br)c1N1C(=O)CCC1=O.
What is the InChIKey of 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is KNZYHBKFWWFGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O8/c17-12-13(18-8(20)1-2-9(18)21)6(15(24)25)5-7(16(26)27)14(12)19-10(22)3-4-11(19)23/h5H,1-4H2,(H,24,25)(H,26,27).
What are the key properties of 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 439.17 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-bis(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154438503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).