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

C6H4N2O2Se — CID 44544326

IUPAC4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc[se]c2[nH]1
InChIInChI=1S/C6H4N2O2Se/c9-6(10)4-1-3-5(8-4)11-2-7-3/h1-2,8H,(H,9,10)
InChIKeyITFQRTRGYPWXQL-UHFFFAOYSA-N
MW215.07 g/mol
LogP0.32
Rot. Bonds1

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

4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid (PubChem CID 44544326) has the molecular formula C6H4N2O2Se and a molecular weight of 215.07 g/mol. Its IUPAC name is 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid.

Molecular Properties

Compound Name4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid
PubChem CID44544326
Molecular FormulaC6H4N2O2Se
Molecular Weight215.07 g/mol
Exact Mass215.94
IUPAC Name4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc[se]c2[nH]1
InChIInChI=1S/C6H4N2O2Se/c9-6(10)4-1-3-5(8-4)11-2-7-3/h1-2,8H,(H,9,10)
InChIKeyITFQRTRGYPWXQL-UHFFFAOYSA-N
XLogP0.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.07
LogP ≤ 50.32
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 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
The IUPAC name of 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid (CID 44544326) is 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid.
What is the SMILES notation for 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
The canonical SMILES for 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid is O=C(O)c1cc2nc[se]c2[nH]1.
What is the InChIKey of 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
The InChIKey is ITFQRTRGYPWXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2Se/c9-6(10)4-1-3-5(8-4)11-2-7-3/h1-2,8H,(H,9,10).
What are the key properties of 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid?
4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid has a molecular weight of 215.07 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrrolo[3,2-d][1,3]selenazole-5-carboxylic acid is sourced from PubChem (CID 44544326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).