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

C6H3ClN2O2Se — CID 44543978

IUPAC6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c2nc[se]c2c1Cl
InChIInChI=1S/C6H3ClN2O2Se/c7-2-3(6(10)11)9-5-4(2)12-1-8-5/h1,9H,(H,10,11)
InChIKeyNNQATUVIKSZPTI-UHFFFAOYSA-N
MW249.52 g/mol
LogP0.97
Rot. Bonds1

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

6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid (PubChem CID 44543978) has the molecular formula C6H3ClN2O2Se and a molecular weight of 249.52 g/mol. Its IUPAC name is 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid
PubChem CID44543978
Molecular FormulaC6H3ClN2O2Se
Molecular Weight249.52 g/mol
Exact Mass249.90
IUPAC Name6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c2nc[se]c2c1Cl
InChIInChI=1S/C6H3ClN2O2Se/c7-2-3(6(10)11)9-5-4(2)12-1-8-5/h1,9H,(H,10,11)
InChIKeyNNQATUVIKSZPTI-UHFFFAOYSA-N
XLogP0.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 50.97
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-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
The IUPAC name of 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid (CID 44543978) is 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid.
What is the SMILES notation for 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
The canonical SMILES for 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid is O=C(O)c1[nH]c2nc[se]c2c1Cl.
What is the InChIKey of 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
The InChIKey is NNQATUVIKSZPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O2Se/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-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid?
6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid has a molecular weight of 249.52 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylic acid is sourced from PubChem (CID 44543978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).