2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid

C13H9Br4NO4 — CID 4179650

IUPAC2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H9Br4NO4/c1-2-3-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)
InChIKeyAOLHDSURMZTIFV-UHFFFAOYSA-N
MW562.83 g/mol
LogP4.59
Rot. Bonds4

About 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid

2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 4179650) has the molecular formula C13H9Br4NO4 and a molecular weight of 562.83 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID4179650
Molecular FormulaC13H9Br4NO4
Molecular Weight562.83 g/mol
Exact Mass558.73
IUPAC Name2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H9Br4NO4/c1-2-3-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)
InChIKeyAOLHDSURMZTIFV-UHFFFAOYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.83
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid (CID 4179650) is 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid is CCCC(C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is AOLHDSURMZTIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br4NO4/c1-2-3-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22).
What are the key properties of 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 562.83 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 4179650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).