2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

C13H11BrN2O5 — CID 168560545

IUPAC2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1Br
InChIInChI=1S/C13H11BrN2O5/c14-9-2-1-7(5-8(9)13(20)21)15-10-6-11(18)16(3-4-17)12(10)19/h1-2,5-6,15,17H,3-4H2,(H,20,21)
InChIKeyVTGOXHWHAGXOAP-UHFFFAOYSA-N
MW355.14 g/mol
LogP0.80
Rot. Bonds5

About 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 168560545) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID168560545
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1Br
InChIInChI=1S/C13H11BrN2O5/c14-9-2-1-7(5-8(9)13(20)21)15-10-6-11(18)16(3-4-17)12(10)19/h1-2,5-6,15,17H,3-4H2,(H,20,21)
InChIKeyVTGOXHWHAGXOAP-UHFFFAOYSA-N
XLogP0.80
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 50.80
H-Bond Donors ≤ 53
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-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 168560545) is 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1Br.
What is the InChIKey of 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is VTGOXHWHAGXOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c14-9-2-1-7(5-8(9)13(20)21)15-10-6-11(18)16(3-4-17)12(10)19/h1-2,5-6,15,17H,3-4H2,(H,20,21).
What are the key properties of 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 355.14 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 168560545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).