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

C7H6N2O2Se — CID 44543981

IUPACmethyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate
SMILESCOC(=O)c1cc2[se]cnc2[nH]1
InChIInChI=1S/C7H6N2O2Se/c1-11-7(10)4-2-5-6(9-4)8-3-12-5/h2-3,9H,1H3
InChIKeyIEKYJAGLZBIYGC-UHFFFAOYSA-N
MW229.10 g/mol
LogP0.41
Rot. Bonds1

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

methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate (PubChem CID 44543981) has the molecular formula C7H6N2O2Se and a molecular weight of 229.10 g/mol. Its IUPAC name is methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate
PubChem CID44543981
Molecular FormulaC7H6N2O2Se
Molecular Weight229.10 g/mol
Exact Mass229.96
IUPAC Namemethyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate
SMILESCOC(=O)c1cc2[se]cnc2[nH]1
InChIInChI=1S/C7H6N2O2Se/c1-11-7(10)4-2-5-6(9-4)8-3-12-5/h2-3,9H,1H3
InChIKeyIEKYJAGLZBIYGC-UHFFFAOYSA-N
XLogP0.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 50.41
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 methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
The IUPAC name of methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate (CID 44543981) is methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate.
What is the SMILES notation for methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
The canonical SMILES for methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate is COC(=O)c1cc2[se]cnc2[nH]1.
What is the InChIKey of methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
The InChIKey is IEKYJAGLZBIYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2Se/c1-11-7(10)4-2-5-6(9-4)8-3-12-5/h2-3,9H,1H3.
What are the key properties of methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate?
methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate has a molecular weight of 229.10 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-pyrrolo[2,3-d][1,3]selenazole-5-carboxylate is sourced from PubChem (CID 44543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).