(2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate

C11H4Br3NO5 — CID 153449977

IUPAC(2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate
SMILESO=C(ON1C(=O)C=CC1=O)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C11H4Br3NO5/c12-4-3-5(13)10(18)9(14)8(4)11(19)20-15-6(16)1-2-7(15)17/h1-3,18H
InChIKeyIVKFWUVLGSXOLC-UHFFFAOYSA-N
MW469.87 g/mol
LogP2.68
Rot. Bonds2

About (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate

(2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate (PubChem CID 153449977) has the molecular formula C11H4Br3NO5 and a molecular weight of 469.87 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate
PubChem CID153449977
Molecular FormulaC11H4Br3NO5
Molecular Weight469.87 g/mol
Exact Mass466.76
IUPAC Name(2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate
SMILESO=C(ON1C(=O)C=CC1=O)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C11H4Br3NO5/c12-4-3-5(13)10(18)9(14)8(4)11(19)20-15-6(16)1-2-7(15)17/h1-3,18H
InChIKeyIVKFWUVLGSXOLC-UHFFFAOYSA-N
XLogP2.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate (CID 153449977) is (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate is O=C(ON1C(=O)C=CC1=O)c1c(Br)cc(Br)c(O)c1Br.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate?
The InChIKey is IVKFWUVLGSXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Br3NO5/c12-4-3-5(13)10(18)9(14)8(4)11(19)20-15-6(16)1-2-7(15)17/h1-3,18H.
What are the key properties of (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate?
(2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate has a molecular weight of 469.87 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 2,4,6-tribromo-3-hydroxybenzoate is sourced from PubChem (CID 153449977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).