6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid

C6H3BrN2O2Se — CID 44543979

IUPAC6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c2nc[se]c2c1Br
InChIInChI=1S/C6H3BrN2O2Se/c7-2-3(6(10)11)9-5-4(2)12-1-8-5/h1,9H,(H,10,11)
InChIKeyXYPAYNGNSXMJGQ-UHFFFAOYSA-N
MW293.97 g/mol
LogP1.08
Rot. Bonds1

About 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid

6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid (PubChem CID 44543979) has the molecular formula C6H3BrN2O2Se and a molecular weight of 293.97 g/mol. Its IUPAC name is 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid
PubChem CID44543979
Molecular FormulaC6H3BrN2O2Se
Molecular Weight293.97 g/mol
Exact Mass293.85
IUPAC Name6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c2nc[se]c2c1Br
InChIInChI=1S/C6H3BrN2O2Se/c7-2-3(6(10)11)9-5-4(2)12-1-8-5/h1,9H,(H,10,11)
InChIKeyXYPAYNGNSXMJGQ-UHFFFAOYSA-N
XLogP1.08
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.97
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
The IUPAC name of 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid (CID 44543979) is 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid.
What is the SMILES notation for 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
The canonical SMILES for 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid is O=C(O)c1[nH]c2nc[se]c2c1Br.
What is the InChIKey of 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
The InChIKey is XYPAYNGNSXMJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O2Se/c7-2-3(6(10)11)9-5-4(2)12-1-8-5/h1,9H,(H,10,11).
What are the key properties of 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid has a molecular weight of 293.97 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid is sourced from PubChem (CID 44543979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).