sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate

C6H3N2NaO2Se — CID 44544098

IUPACsodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate
SMILESO=C([O-])c1cc2[se]cnc2[nH]1.[Na+]
InChIInChI=1S/C6H4N2O2Se.Na/c9-6(10)3-1-4-5(8-3)7-2-11-4;/h1-2,8H,(H,9,10);/q;+1/p-1
InChIKeyICXWDZHUHFXTOK-UHFFFAOYSA-M
MW237.05 g/mol
LogP-4.01
Rot. Bonds1

About sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate

sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate (PubChem CID 44544098) has the molecular formula C6H3N2NaO2Se and a molecular weight of 237.05 g/mol. Its IUPAC name is sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate.

Molecular Properties

Compound Namesodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate
PubChem CID44544098
Molecular FormulaC6H3N2NaO2Se
Molecular Weight237.05 g/mol
Exact Mass237.93
IUPAC Namesodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate
SMILESO=C([O-])c1cc2[se]cnc2[nH]1.[Na+]
InChIInChI=1S/C6H4N2O2Se.Na/c9-6(10)3-1-4-5(8-3)7-2-11-4;/h1-2,8H,(H,9,10);/q;+1/p-1
InChIKeyICXWDZHUHFXTOK-UHFFFAOYSA-M
XLogP-4.01
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 5-4.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
The IUPAC name of sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate (CID 44544098) is sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate.
What is the SMILES notation for sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
The canonical SMILES for sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate is O=C([O-])c1cc2[se]cnc2[nH]1.[Na+].
What is the InChIKey of sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
The InChIKey is ICXWDZHUHFXTOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4N2O2Se.Na/c9-6(10)3-1-4-5(8-3)7-2-11-4;/h1-2,8H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate has a molecular weight of 237.05 g/mol, XLogP of -4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate is sourced from PubChem (CID 44544098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).